Molecules

9 pages, 1757 KiB

Open AccessArticle

Structural Dynamics of Chloromethanes through Computational Spectroscopy: Combining INS and DFT

by Mariela M. Nolasco, Mariana Matos Coimbra, Stewart F. Parker, Pedro D. Vaz and Paulo J. A. Ribeiro-Claro

Molecules 2022, 27(21), 7661; https://doi.org/10.3390/molecules27217661 - 7 Nov 2022

Cited by 3 | Viewed by 1716

Abstract

In this work, the structural dynamics of the chloromethanes CCl₄, CHCl₃ and CH₂Cl₂ were evaluated through a computational spectroscopy approach by comparing experimental inelastic neutron scattering (INS) spectra with the corresponding simulated spectra obtained from periodic DFT [...] Read more.

In this work, the structural dynamics of the chloromethanes CCl₄, CHCl₃ and CH₂Cl₂ were evaluated through a computational spectroscopy approach by comparing experimental inelastic neutron scattering (INS) spectra with the corresponding simulated spectra obtained from periodic DFT calculations. The overall excellent agreement between experimental and calculated spectra allows a confident assignment of the vibrational features, including not only the molecular fundamental modes but also lattice and combination modes. In particular, an impressive overtone sequence for CHCl₃ is fully described by the simulated INS spectrum. In the CCl₄ spectrum, the splitting of the ν3 mode at ca. 765–790 cm⁻¹ is discussed on the basis of the Fermi resonance vs. crystal splitting controversy. Full article

(This article belongs to the Special Issue Molecular Spectroscopy–Atomistic Simulation Crosstalk in the Study of Intermolecular Interactions)

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13 pages, 3143 KiB

Open AccessArticle

Improvement of Dynamic Performance and Detectivity in Near-Infrared Colloidal Quantum Dot Photodetectors by Incorporating Conjugated Polymers

by Myeong In Kim, Jinhyeon Kang, Jaehee Park, WonJo Jeong, Junho Kim, Sanggyu Yim and In Hwan Jung

Molecules 2022, 27(21), 7660; https://doi.org/10.3390/molecules27217660 - 7 Nov 2022

Cited by 1 | Viewed by 2341

Abstract

Colloidal quantum dots (CQDs) have a unique advantage in realizing near-infrared (NIR) photodetection since their optical properties are readily tuned by the particle size, but CQD-based photodetectors (QPDs) presently show a high dark current density (J_d) and insufficient dynamic characteristics. [...] Read more.

Colloidal quantum dots (CQDs) have a unique advantage in realizing near-infrared (NIR) photodetection since their optical properties are readily tuned by the particle size, but CQD-based photodetectors (QPDs) presently show a high dark current density (J_d) and insufficient dynamic characteristics. To overcome these two problems, we synthesized and introduced two types of conjugated polymers (CPs) by replacing the p-type CQD layer in the QPDs. The low dielectric constant and insulating properties of CPs under dark conditions effectively suppressed the J_d in the QPDs. In addition, the energy-level alignment and high-hole mobility of the CPs facilitated hole transport. Therefore, both the responsivity and specific detectivity were highly enhanced in the CP-based QPDs. Notably, the dynamic characteristics of the QPDs, such as the −3 dB cut-off frequency and rising/falling response times, were significantly improved in the CP-based QPDs owing to the sizable molecular ordering and fast hole transport of the CP in the film state as well as the low trap density, well-aligned energy levels, and good interfacial contact in the CP-based devices. Full article

(This article belongs to the Special Issue Structure and Electronic Properties of Conjugated Polymers and Nanocomposites)

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18 pages, 22730 KiB

Open AccessArticle

Olfactory Stimulation Successfully Modulates the Neurochemical, Biochemical and Behavioral Phenotypes of the Visceral Pain

by Wen-Chieh Liao, Rou-An Yao, Li-You Chen, Ting-Yi Renn, Igor V. Klimenkov, Nikolay P. Sudakov, Fu-Der Mai, Yea-Tzy Chen and Hung-Ming Chang

Molecules 2022, 27(21), 7659; https://doi.org/10.3390/molecules27217659 - 7 Nov 2022

Cited by 3 | Viewed by 2409

Abstract

Visceral pain (VP) is the organ-derived nociception in which increased inflammatory reaction and exaggerated activation of the central nucleus of the amygdala (CeA) may contribute to this deficiency. Considering the amygdala also serves as the integration center for olfaction, the present study aimed [...] Read more.

Visceral pain (VP) is the organ-derived nociception in which increased inflammatory reaction and exaggerated activation of the central nucleus of the amygdala (CeA) may contribute to this deficiency. Considering the amygdala also serves as the integration center for olfaction, the present study aimed to determine whether olfactory stimulation (OS) would effectively depress over-activation and inflammatory reaction in CeA, and successfully relieve VP-induced abnormalities. Adult rats subjected to intraperitoneal injection of acetic acid inhaled lavender essential oil for 2 or 4 h. The potential benefits of OS were determined by measuring the pro-inflammatory cytokine level, intracellular potassium and the upstream small-conductance calcium-activated potassium (SK) channel expression, together with detecting the stress transmitters that participated in the modulation of CeA activity. Results indicated that in VP rats, strong potassium intensity, reduced SK channel protein level, and increased corticotropin-releasing factor, c-fos, and substance P immuno-reactivities were detected in CeA. Enhanced CeA activation corresponded well with increased inflammatory reaction and decreased locomotion, respectively. However, in rats subjected to VP and received OS, all above parameters were significantly returned to normal levels with higher change detected in treating OS of 4h. As OS successfully depresses inflammation and CeA over-activation, application of OS may serve as an alternative and effective strategy to efficiently relieve VP-induced deficiency. Full article

(This article belongs to the Special Issue Novel Antinociceptive Agents against Persistent Pain)

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28 pages, 1393 KiB

Open AccessReview

Processing of Biomass Prior to Hydrogen Fermentation and Post-Fermentative Broth Management

by Zhila Honarmandrad, Karolina Kucharska and Jacek Gębicki

Molecules 2022, 27(21), 7658; https://doi.org/10.3390/molecules27217658 - 7 Nov 2022

Cited by 7 | Viewed by 3031

Abstract

Using bioconversion and simultaneous value-added product generation requires purification of the gaseous and the liquid streams before, during, and after the bioconversion process. The effect of diversified process parameters on the efficiency of biohydrogen generation via biological processes is a broad object of [...] Read more.

Using bioconversion and simultaneous value-added product generation requires purification of the gaseous and the liquid streams before, during, and after the bioconversion process. The effect of diversified process parameters on the efficiency of biohydrogen generation via biological processes is a broad object of research. Biomass-based raw materials are often applied in investigations regarding biohydrogen generation using dark fermentation and photo fermentation microorganisms. The literature lacks information regarding model mixtures of lignocellulose and starch-based biomass, while the research is carried out based on a single type of raw material. The utilization of lignocellulosic and starch biomasses as the substrates for bioconversion processes requires the decomposition of lignocellulosic polymers into hexoses and pentoses. Among the components of lignocelluloses, mainly lignin is responsible for biomass recalcitrance. The natural carbohydrate-lignin shields must be disrupted to enable lignin removal before biomass hydrolysis and fermentation. The matrix of chemical compounds resulting from this kind of pretreatment may significantly affect the efficiency of biotransformation processes. Therefore, the actual state of knowledge on the factors affecting the culture of dark fermentation and photo fermentation microorganisms and their adaptation to fermentation of hydrolysates obtained from biomass requires to be monitored and a state of the art regarding this topic shall become a contribution to the field of bioconversion processes and the management of liquid streams after fermentation. The future research direction should be recognized as striving to simplification of the procedure, applying the assumptions of the circular economy and the responsible generation of liquid and gas streams that can be used and purified without large energy expenditure. The optimization of pre-treatment steps is crucial for the latter stages of the procedure. Full article

(This article belongs to the Special Issue Lignocellulosic Biomass II)

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9 pages, 2371 KiB

Open AccessArticle

Sonication-Free Dispersion of Single-Walled Carbon Nanotubes for High-Sorption-Capacity Aerogel Fabrication

by Dong Li, Liantao Xin, Bocheng Yang, Zizheng Chen, Qianru Wu, Fangqian Han, Shulan Hao, Lihu Feng, Xiaoyu Wang, Shiying Wang, Lei Wang and Maoshuai He

Molecules 2022, 27(21), 7657; https://doi.org/10.3390/molecules27217657 - 7 Nov 2022

Cited by 3 | Viewed by 2352

Abstract

Homogenously dispersing single-walled carbon nanotubes (SWNTs) in solvents has been one critical step towards exploiting their exceptional properties in high-performance components. However, the solubility of SWNTs is severely limited by the inert tube surfaces and strong tube-tube van der Waals attractions. Starting with [...] Read more.

Homogenously dispersing single-walled carbon nanotubes (SWNTs) in solvents has been one critical step towards exploiting their exceptional properties in high-performance components. However, the solubility of SWNTs is severely limited by the inert tube surfaces and strong tube-tube van der Waals attractions. Starting with carbon nanotubides, i.e., negatively charged SWNTs reduced by alkali metals, we herein propose a sonication-free approach to prepare an aqueous dispersion of SWNTs. The approach combines the spontaneous dissolution of nanotubides in polar aprotic solvents with polyvinylpyrrolidone wrapping and dialysis in deionized H₂O, which results in well-dispersed, neutralized SWNTs. The gelation of concentrated SWNT dispersion leads to the formation of hydrogels, which is subsequently transformed into SWNT aerogels through lyophilization. The prepared SWNT aerogels exhibit high-mass-sorption capacities for organic solvent absorption, paving the way towards harvesting the extraordinary properties of SWNTs. Full article

(This article belongs to the Special Issue Carbon Nanomaterials: Synthesis and Application)

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10 pages, 2122 KiB

Open AccessArticle

Biogenic Silver Nanoparticles from Two Varieties of Agaricus bisporus and Their Antibacterial Activity

by Abeer M. Al-Dbass, Sooad Al Daihan, Aisha A. Al-Nasser, Leenah Saleh Al-Suhaibani, Jamilah Almusallam, Bushra Ibrahem Alnwisser, Sarah Saloum, Razan Sajdi Alotaibi, Laila Abdullah Alessa and Ramesa Shafi Bhat

Molecules 2022, 27(21), 7656; https://doi.org/10.3390/molecules27217656 - 7 Nov 2022

Cited by 13 | Viewed by 2146

Abstract

Agaricus bisporus, the most widely cultivated mushroom, is safe to eat and enriched with protein and secondary metabolites. We prepared silver nanoparticles (AgNPs) from two varieties of A. bisporus and tested their antibacterial activity The synthesized AgNPs were initially confirmed by UV-Vis [...] Read more.

Agaricus bisporus, the most widely cultivated mushroom, is safe to eat and enriched with protein and secondary metabolites. We prepared silver nanoparticles (AgNPs) from two varieties of A. bisporus and tested their antibacterial activity The synthesized AgNPs were initially confirmed by UV-Vis spectroscopy peaks at 420 and 430 nm for white and brown mushrooms AgNPs, respectively. AgNPs were further characterized by zeta sizer, transmission electronic microscopy (TEM), Fourier transform infrared (FTIR), and energy-dispersive X-ray spectroscopy (EDX) prior to antibacterial activity by the well diffusion method against six bacterial strains which include Staphylococcus aureus, Staphylococcus epidermis, Bacillus subtilis, Escherichia coli, Salmonella typhi, and Pseudomonas aeruginosa. TEM results revealed a spherical shape with an average diameter of about 11 nm in the white mushroom extract and 5 nm in the brown mushroom extract. The presence of elemental silver in the prepared AgNPs was confirmed by EDS. The IR spectrum of the extract confirmed the presence of phenols, flavonoids, carboxylic, or amide groups which aided in the reduction and capping of synthesized AgNPs. The AgNPs from both extracts showed almost the same results; however, nanoparticles prepared from brown mushrooms were smaller in size with strong antibacterial activity. Full article

(This article belongs to the Special Issue Metal-Based Nanoparticles Synthesis and Antimicrobial Applications)

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18 pages, 682 KiB

Open AccessFeature PaperArticle

The Isolation, Structure Elucidation and Bioactivity Study of Chilensosides A, A₁, B, C, and D, Holostane Triterpene Di-, Tri- and Tetrasulfated Pentaosides from the Sea Cucumber Paracaudina chilensis (Caudinidae, Molpadida)

by Alexandra S. Silchenko, Sergey A. Avilov, Pelageya V. Andrijaschenko, Roman S. Popov, Ekaterina A. Chingizova, Boris B. Grebnev, Anton B. Rasin and Vladimir I. Kalinin

Molecules 2022, 27(21), 7655; https://doi.org/10.3390/molecules27217655 - 7 Nov 2022

Cited by 2 | Viewed by 1998

Abstract

Five new triterpene (4,4,14-trimethylsterol) di-, tri- and tetrasulfated pentaosides, chilensosides A (1), A₁ (2), B (3), C (4), and D (5) were isolated from the Far-Eastern sea cucumber Paracaudina chilensis. The [...] Read more.

Five new triterpene (4,4,14-trimethylsterol) di-, tri- and tetrasulfated pentaosides, chilensosides A (1), A₁ (2), B (3), C (4), and D (5) were isolated from the Far-Eastern sea cucumber Paracaudina chilensis. The structures were established on the basis of extensive analysis of 1D and 2D NMR spectra and confirmed by HR-ESI-MS data. The structural variability of the glycosides concerned the pentasaccharide chains. Their architecture was characterized by the upper semi-chain consisting of three sugar units and the bottom semi-chain of two sugars. Carbohydrate chains of compounds 2–5 differed in the quantity and positions of sulfate groups. The interesting structural features of the glycosides were: the presence of two sulfate groups at C-4 and C-6 of the same glucose residue in the upper semi-chain of 1, 2, 4, and 5 and the sulfation at C-3 of terminal glucose residue in the bottom semi-chain of 4 that makes its further elongation impossible. Chilensoside D (5) was the sixth tetrasulfated glycoside found in sea cucumbers. The architecture of the sugar chains of chilensosides A–D (1–5), the positions of sulfation, the quantity of sulfate groups, as well as the aglycone structures, demonstrate their similarity to the glycosides of the representatives of the order Dendrochirotida, confirming the phylogenetic closeness of the orders Molpadida and Dendrochirotida. The cytotoxic activities of the compounds 1–5 against human erythrocytes and some cancer cell lines are presented. Disulfated chilensosides A₁ (2) and B (3) and trisulfated chilensoside C (4) showed significant cytotoxic activity against human cancer cells. Full article

(This article belongs to the Special Issue Steroid Compounds with Potential Biological Activity)

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16 pages, 4864 KiB

Open AccessArticle

Scalable Preparation of Complete Stereo-Complexation Polylactic Acid Fiber and Its Hydrolysis Resistance

by Mingtao Sun, Siyao Lu, Pengfei Zhao, Zhongyao Feng, Muhuo Yu and Keqing Han

Molecules 2022, 27(21), 7654; https://doi.org/10.3390/molecules27217654 - 7 Nov 2022

Cited by 8 | Viewed by 1789

Abstract

Due to their high sensitivity to temperature and humidity, the applications of polylactic acid (PLA) products are limited. The stereo-complexation (SC) formed by poly(L-lactic acid) (PLLA) and its enantiomer poly(D-lactic acid) (PDLA) can effectively improve the heat resistance and hydrolysis resistance of PLA [...] Read more.

Due to their high sensitivity to temperature and humidity, the applications of polylactic acid (PLA) products are limited. The stereo-complexation (SC) formed by poly(L-lactic acid) (PLLA) and its enantiomer poly(D-lactic acid) (PDLA) can effectively improve the heat resistance and hydrolysis resistance of PLA products. In this work, the blended melt-spinning process of PLLA/PDLA was carried out using a polyester fiber production line to obtain PLA fiber with a complete SC structure. The effects of high-temperature tension heat-setting on the crystalline structure, thermal properties, mechanical properties, and hydrolysis resistance were discussed. The results indicated that when the tension heat-setting temperature reached 190 °C, the fiber achieved an almost complete SC structure, and its melting point was 222.5 °C. An accelerated hydrolysis experiment in a 95 °C water bath proved that the SC crystallites had better hydrolysis resistance than homocrystallization (HC). The monofilament strength retention rate of SC−190 fiber reached as high as 78.5% after hydrolysis for 24 h, which was significantly improved compared with PLLA/PDLA drawn fiber. Full article

(This article belongs to the Special Issue Polymer Based Composites: From Polymer Modification and Interfacial Analysis to Performances and Applications)

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18 pages, 1875 KiB

Open AccessReview

Ferulic Acid: A Natural Phenol That Inhibits Neoplastic Events through Modulation of Oncogenic Signaling

by Hardeep Singh Tuli, Ajay Kumar, Seema Ramniwas, Renuka Coudhary, Diwakar Aggarwal, Manoj Kumar, Ujjawal Sharma, Nidarshana Chaturvedi Parashar, Shafiul Haque and Katrin Sak

Molecules 2022, 27(21), 7653; https://doi.org/10.3390/molecules27217653 - 7 Nov 2022

Cited by 28 | Viewed by 3867

Abstract

Despite the immense therapeutic advances in the field of health sciences, cancer is still to be found among the global leading causes of morbidity and mortality. Ethnomedicinally, natural bioactive compounds isolated from various plant sources have been used for the treatment of several [...] Read more.

Despite the immense therapeutic advances in the field of health sciences, cancer is still to be found among the global leading causes of morbidity and mortality. Ethnomedicinally, natural bioactive compounds isolated from various plant sources have been used for the treatment of several cancer types and have gained notable attention. Ferulic acid, a natural compound derived from various seeds, nuts, leaves, and fruits, exhibits a variety of pharmacological effects in cancer, including its proapoptotic, cell-cycle-arresting, anti-metastatic, and anti-inflammatory activities. This review study presents a thorough overview of the molecular targets and cellular signaling pathways modulated by ferulic acid in diverse malignancies, showing high potential for this phenolic acid to be developed as a candidate agent for novel anticancer therapeutics. In addition, current investigations to develop promising synergistic formulations are also discussed. Full article

(This article belongs to the Special Issue Natural Polyphenols in Human Health)

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16 pages, 7604 KiB

Open AccessArticle

Assessment of In Vitro Digestive Behavior of Lactic-Acid-Bacteria Fermented Soy Proteins: A Study Comparing Colloidal Solutions and Curds

by Yaqiong Wang, Yumeng Fu, Elham Azarpazhooh, Wei Li, Qi Liu and Xin Rui

Molecules 2022, 27(21), 7652; https://doi.org/10.3390/molecules27217652 - 7 Nov 2022

Cited by 4 | Viewed by 1862

Abstract

This study investigated the effect of lactic-acid-bacteria fermentation on the microstructure and gastrointestinal digestibility of soy proteins using a digestomics approach. Fermented soy protein isolates (FSPIs) under varied fermentation-terminal pH demonstrated a colloidal solution (FSPI-7.0/6.0) or yogurt-like curd (FSPI-5.0/4.0) state. Cryo-electron microscopy figures [...] Read more.

This study investigated the effect of lactic-acid-bacteria fermentation on the microstructure and gastrointestinal digestibility of soy proteins using a digestomics approach. Fermented soy protein isolates (FSPIs) under varied fermentation-terminal pH demonstrated a colloidal solution (FSPI-7.0/6.0) or yogurt-like curd (FSPI-5.0/4.0) state. Cryo-electron microscopy figures demonstrated the loosely stacked layer of FSPI-7.0/6.0 samples, whereas a denser gel network was observed for FSPI-5.0/4.0 samples. Molecular interactions shifted from dominant ionic bonds to hydrophobic forces and disulfide bonds. The gastric/intestinal digestion demonstrated that the curd samples afforded a significantly low particle size and high-soluble protein and peptide contents in the medium and late digestive phases. A peptidomics study showed that the FSPI-6.0 digestate at early intestinal digestion had a high peptidome abundance, whereas FSPI curd digestates (FSPI-5.0/4.0) elicited a postponed but more extensive promotion during medium and late digestion. Glycinin G2/G4 and β-conglycinin α/α’ subunits were the major subunits promoted by FSPI-curds. The spatial structures of glycinin G2 and β-conglycinin α subunits demonstrated variations located in seven regions. Glycinin G2 region 6 (A349–K356) and β-conglycinin α subunit region 7 (E556–E575), which were located at the interior of the 3D structure, were the key regions contributing to discrepancies at the late stage. Full article

(This article belongs to the Special Issue Grains and Vegetables as Sustainable Protein Alternatives—Analysis of Composition, Technological and Functional Quality of Foods)

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19 pages, 1170 KiB

Open AccessArticle

Phenolic Compounds as Phytochemical Tracers of Varietal Origin of Some Autochthonous Apple Cultivars Grown in Serbia

by Nikola Horvacki, Filip Andrić, Uroš Gašić, Dejan Đurović, Živoslav Tešić, Milica Fotirić Akšić and Dušanka Milojković-Opsenica

Molecules 2022, 27(21), 7651; https://doi.org/10.3390/molecules27217651 - 7 Nov 2022

Cited by 5 | Viewed by 1879

Abstract

Domesticated international (standard) apple cultivars, together with resistant apple cultivars are the core of the Serbian apple production. Furthermore, autochthonous cultivars are characterized by a good adaptability to the local environmental conditions and represent a valuable source of genetic variability, as well as [...] Read more.

Domesticated international (standard) apple cultivars, together with resistant apple cultivars are the core of the Serbian apple production. Furthermore, autochthonous cultivars are characterized by a good adaptability to the local environmental conditions and represent a valuable source of genetic variability, as well as an important source of the gene pool for further breeding programs. Additionally, they show a higher phenolic content and a stronger antioxidant activity, in comparison to commercial cultivars. Therefore, they are more likely to be used as a functional food. The subjects of this study were seventeen samples of fruits and leaves from autochthonous apple cultivars, five international standard cultivars, and six resistant apple cultivars. The phenolic profile was determined using ultra-high performance liquid chromatography (UHPLC), coupled with a diode array detector and a TSQ Quantum Access Max triple-quadrupole mass spectrometer. A total of twenty compounds were quantified in the samples. Most of the analyzed phenolics were detected in higher amounts in the peel, compared to the mesocarp. The results of the multivariate analysis of variance (MANOVA) indicate that 5-O-caffeoylquinic acid is present in the highest amount in the mesocarp, while in the peel and leaves, quercetin-glycosides were detected in the highest amount. According to the MANOVA: phloretin, phlorizin, 5-O-caffeoylquinic acid, kaempferol, and p-coumaric acid are present in significantly higher levels in the autochthonous cultivars, compared to the standard and resistant ones (in both fruits and leaves). Therefore, these compounds can be used as chemical tracers of the apple varietal origin. Full article

(This article belongs to the Collection Phenolic Compounds from Plants: Chemistry, Analysis and Biological Activity)

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12 pages, 2437 KiB

Open AccessArticle

Cytoprotective Polyketides from Sponge-Derived Fungus Lopadostoma pouzarii

by Phan Thi Hoai Trinh, Anton N. Yurchenko, Olga O. Khmel, Trang Vo Thi Dieu, Ngo Thi Duy Ngoc, Elena V. Girich, Alexander S. Menshov, Natalya Y. Kim, Ekaterina A. Chingizova, Tran Thi Thanh Van, Jong Seok Lee, Hyi-Seung Lee and Ekaterina A. Yurchenko

Molecules 2022, 27(21), 7650; https://doi.org/10.3390/molecules27217650 - 7 Nov 2022

Cited by 4 | Viewed by 2110

Abstract

The new polyketides lopouzanones A and B, as well as the new 1-O-acetyl and 2-O-acetyl derivatives of dendrodochol B, were isolated from the sponge-derived marine fungus Lopadostoma pouzarii strain 168CLC-57.3. Moreover, six known polyketides, gliorosein, balticolid, dendrodolide G, dihydroisocoumarine, [...] Read more.

The new polyketides lopouzanones A and B, as well as the new 1-O-acetyl and 2-O-acetyl derivatives of dendrodochol B, were isolated from the sponge-derived marine fungus Lopadostoma pouzarii strain 168CLC-57.3. Moreover, six known polyketides, gliorosein, balticolid, dendrodolide G, dihydroisocoumarine, (–)-5-methylmellein, and dendrodochol B, were identified. The structures of the isolated compounds were determined by a combination of NMR and ESIMS techniques. The absolute configurations of the lopouzanones A and B were determined using the Mosher’s method. The cytotoxicity of the isolated compounds against human prostate cancer cells PC-3 and normal rat cardiomyocytes H9c2 was investigated. Gliorosein showed weak DPPH radical-scavenging activity and in vitro cardioprotective effects toward rotenone toxicity and CoCl₂-mimic hypoxia. Full article

(This article belongs to the Special Issue Advances in Cytoprotective Drug Discovery II)

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34 pages, 14848 KiB

Open AccessArticle

Efficient Synthesis of Fluorescent Coumarins and Phosphorous-Containing Coumarin-Type Heterocycles via Palladium Catalyzed Cross-Coupling Reactions

by Rumen Lyapchev, Ana I. Koleva, Iskra Z. Koleva, Kristian Subev, Ivelina Madzharova, Kristina B. Simeonova, Nevena Petkova-Yankova, Bernd Morgenstern, Vesela Lozanova, Petar Y. Petrov and Rositca D. Nikolova

Molecules 2022, 27(21), 7649; https://doi.org/10.3390/molecules27217649 - 7 Nov 2022

Cited by 3 | Viewed by 2508

Abstract

Quantum-chemical calculations on the spectral properties of some aryl substituted 3-phosphonocoumarins were performed, and the effect of the substituents in the aryl moiety was evaluated. The structures possessing promising fluorescent properties were successfully synthesized via Suzuki and Sonogashira cross-coupling. The synthetic protocol was [...] Read more.

Quantum-chemical calculations on the spectral properties of some aryl substituted 3-phosphonocoumarins were performed, and the effect of the substituents in the aryl moiety was evaluated. The structures possessing promising fluorescent properties were successfully synthesized via Suzuki and Sonogashira cross-coupling. The synthetic protocol was also applied for the phosphorous chemoisomer of 3-phosphonocoumarin, 1,2-benzoxaphosphorin, and their carboxylate analogues. The optical properties of the arylated and alkynylated products were experimentally determined. The obtained quantum-chemical and experimental results give the possibility for a fine tuning of the optical properties of phosphorous-containing coumarin systems by altering the substituent at its C-6 position. Full article

(This article belongs to the Special Issue Coumarin and Its Derivatives II)

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13 pages, 3096 KiB

Open AccessArticle

X-ray Absorption Spectroscopy Study of Iron Site Manganese Substituted Yttrium Orthoferrite

by Turghunjan Gholam and Hui-Qiong Wang

Molecules 2022, 27(21), 7648; https://doi.org/10.3390/molecules27217648 - 7 Nov 2022

Viewed by 2772

Abstract

In this work, manganese (Mn)-doped YFeO₃, i.e., YFM_xO powders with 0 ≤ x ≤ 0.1, was synthesized by a hydrothermal method to study the influences of doping on its structural, morphological, optical, magnetic, and local electrical properties. The experimental [...] Read more.

In this work, manganese (Mn)-doped YFeO₃, i.e., YFM_xO powders with 0 ≤ x ≤ 0.1, was synthesized by a hydrothermal method to study the influences of doping on its structural, morphological, optical, magnetic, and local electrical properties. The experimental results show that all the samples exhibit an orthorhombic structure with space group Pnma. Refined structure parameters are presented. Morphology images show the shape evolution from layered to multilayered with increasing Mn content. Infrared spectra reveal the characteristic vibrations of the obtained YFM_xO samples. From the magnetic study, an increased magnetic moment in the range of 0 ≤ x ≤ 0.075 is observed. The Fe and Y K-edge local structure studies indicate that the valency of Fe and Y is mainly found in the trivalent state, which also indicates that the substitution of Mn ions not only affects the nearest neighbor atomic shell of Fe but also affects the nearest neighbor’s local structure of Y atoms. Our results show that the addition of Mn exhibits an evident influence on the local structural and magnetic properties. Full article

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14 pages, 4030 KiB

Open AccessArticle

Molecular Hybrids of Pyazolo[3,4-b]pyridine and Triazole: Design, Synthesis and In Vitro Antibacterial Studies

by Narasimha Rao Bandaru, Parameshwar Makam, Parameswari Akshinthala, Naresh Kumar Katari, Venkanna Banoth, Balakrishna Kolli and Rambabu Gundla

Molecules 2022, 27(21), 7647; https://doi.org/10.3390/molecules27217647 - 7 Nov 2022

Cited by 4 | Viewed by 2044

Abstract

Antimicrobial resistance is on the rise, and there aren’t enough new treatments to combat it. This might send the modern world back to the pre-antibiotic age. The molecular hybrids of pyrazolo[3,4-b]pyridine and triazole have been designed, synthesized, and analyzed for their [...] Read more.

Antimicrobial resistance is on the rise, and there aren’t enough new treatments to combat it. This might send the modern world back to the pre-antibiotic age. The molecular hybrids of pyrazolo[3,4-b]pyridine and triazole have been designed, synthesized, and analyzed for their drug-like molecule nature and in vitro analyses for their inhibition potentials against S. aureus and K. pneumoniae. The compounds 24 and 27 have been identified as the high potential molecules in this series based on in vitro experiments. Compound 24 has zone of inhibition values of 15 ± 0.82 mm and 14 ± 0.7 mm, whilst compound 27 has zone of inhibition values of 18 ± 0.95 mm and 16 ± 0.82 mm against S. aureus and K. pneumoniae, respectively. MIC and MIB values for compounds 24 and 27 against S. aureus and K. pneumoniae are 0.25 and 0.5, respectively. Full article

(This article belongs to the Special Issue Feature Papers in Organic Chemistry)

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8 pages, 748 KiB

Open AccessArticle

Radiochemical Feasibility of Mixing of ^99mTc-MAA and ⁹⁰Y-Microspheres with Omnipaque Contrast

by Chang-Tong Yang, Pei Ing Ngam, Vanessa Jing Xin Phua, Sidney Wing Kwong Yu, Gogna Apoorva, David Chee Eng Ng and Hian Liang Huang

Molecules 2022, 27(21), 7646; https://doi.org/10.3390/molecules27217646 - 7 Nov 2022

Viewed by 2180

Abstract

Yttrium-90 (⁹⁰Y) microspheres are widely used for the treatment of liver-dominant malignant tumors. They are infused via catheter into the hepatic artery branches supplying the tumor under fluoroscopic guidance based on pre-therapy angiography and Technetium-99m macroaggregated albumin (^99mTc-MAA) planning. [...] Read more.

Yttrium-90 (⁹⁰Y) microspheres are widely used for the treatment of liver-dominant malignant tumors. They are infused via catheter into the hepatic artery branches supplying the tumor under fluoroscopic guidance based on pre-therapy angiography and Technetium-99m macroaggregated albumin (^99mTc-MAA) planning. However, at present, these microspheres are suspended in radiolucent media such as dextrose 5% (D5) solution. In order to monitor the real-time implantation of the microspheres into the tumor, the ⁹⁰Y microspheres could be suspended in omnipaque contrast for allowing visualization of the correct distribution of the microspheres into the tumor. The radiochemical purity of mixing ⁹⁰Y-microspheres in various concentrations of omnipaque was investigated. The radiochemical purity and feasibility of mixing ^99mTc-MAA with various concentrations of a standard contrast agent were also investigated. Results showed the radiochemical feasibility of mixing ⁹⁰Y-microspheres with omnipaque is radiochemically acceptable for allowing real-time visualization of radioembolization under fluoroscopy. Full article

(This article belongs to the Special Issue Advance in Radiochemistry)

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17 pages, 2929 KiB

Open AccessArticle

The p-Phthalates Terephthalic Acid and Dimethyl Terephthalate Used in the Manufacture of PET Induce In Vitro Adipocytes Dysfunction by Altering Adipogenesis and Thermogenesis Mechanisms

by Maria Sofia Molonia, Claudia Muscarà, Antonio Speciale, Federica Lina Salamone, Giovanni Toscano, Antonella Saija and Francesco Cimino

Molecules 2022, 27(21), 7645; https://doi.org/10.3390/molecules27217645 - 7 Nov 2022

Cited by 7 | Viewed by 2802

Abstract

Public health concerns associated with the potential leaching of substances from Polyethylene terephthalate (PET) packaging have been raised due to the role of phthalates as endocrine-disrupting chemicals or obesogens. In particular, changes in the environment such as pH, temperature, and irradiation can improve [...] Read more.

Public health concerns associated with the potential leaching of substances from Polyethylene terephthalate (PET) packaging have been raised due to the role of phthalates as endocrine-disrupting chemicals or obesogens. In particular, changes in the environment such as pH, temperature, and irradiation can improve contaminant migration from PET food packaging. In this study, the in vitro effects of p-phthalates terephthalic acid (TPA) and dimethyl terephthalate (DMT) on murine adipocytes (3T3-L1) were evaluated using concentrations that might be obtained in adult humans exposed to contaminated sources. TPA and, in particular, DMT exposure during 3T3-L1 differentiation increased the cellular lipid content and induced adipogenic markers PPAR-γ, C/EBPß, FABP4, and FASN, starting from low nanomolar concentrations. Interestingly, the adipogenic action of TPA- and DMT-induced PPAR-γ was reverted by ICI 182,780, a specific antagonist of the estrogen receptor. Furthermore, TPA and DMT affected adipocytes’ thermogenic program, reducing pAMPK and PGC-1α levels, and induced the NF-κB proinflammatory pathway. Given the observed effects of biologically relevant chronic concentrations of these p-phthalates and taking into account humans’ close and constant contact with plastics, it seems appropriate that ascertaining safe levels of TPA and DMT exposure is considered a high priority. Full article

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27 pages, 1939 KiB

Open AccessArticle

Preparation, In Vitro and In Vivo Evaluation of Nanoemulsion In Situ Gel for Transnasal Delivery of Traditional Chinese Medicine Volatile Oil from Ligusticum sinense Oliv.cv. Chaxiong

by Chunhui Huang, Canjian Wang, Wenliu Zhang, Tao Yang, Mingyan Xia, Xiaomeng Lei, Ying Peng, Yuhuan Wu, Jianfang Feng, Dongxun Li and Guosong Zhang

Molecules 2022, 27(21), 7644; https://doi.org/10.3390/molecules27217644 - 7 Nov 2022

Cited by 11 | Viewed by 2974

Abstract

Ischemic stroke is a difficult-to-treat brain disease that may be attributed to a limited therapeutic time window and lack of effective clinical drugs. Nasal–brain administration is characterized by low systemic toxicity and is a direct and non-invasive brain targeting route. Preliminary studies have [...] Read more.

Ischemic stroke is a difficult-to-treat brain disease that may be attributed to a limited therapeutic time window and lack of effective clinical drugs. Nasal–brain administration is characterized by low systemic toxicity and is a direct and non-invasive brain targeting route. Preliminary studies have shown that the volatile oil of Chaxiong (VOC) has an obvious anti-ischemic stroke effect. In this work, we designed a nanoemulsion thermosensitive in situ gel (VOC-NE-ISG) loaded with volatile oil of Chaxiong for ischemia via intranasal delivery to rat brain treatment of cerebral ischemic stroke. The developed VOC-NE-ISG formulation has a suitable particle size of 21.02 ± 0.25 nm and a zeta potential of −20.4 ± 1.47 mV, with good gelling ability and prolonged release of the five components of VOC. The results of in vivo pharmacokinetic studies and brain targeting studies showed that intranasal administration of VOC-NE-ISG could significantly improve the bioavailability and had excellent brain-targeting efficacy of nasal-to-brain delivery. In addition, the results of pharmacodynamics experiments showed that both VOC-NE and VOC-NE-ISG could reduce the neurological deficit score of model rats, reducing the size of cerebral infarction, with a significant effect on improving ischemic stroke. Overall, VOC-NE-ISG may be a promising intranasal nanomedicine for the effective treatment of ischemic stroke. Full article

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16 pages, 1019 KiB

Open AccessArticle

A Systematic Method for the Identification of Aporphine Alkaloid Constituents in Sabia schumanniana Diels Using UHPLC-Q-Exactive Orbitrap/Mass Spectrometry

by Shuai E, Zi-Chao Shang, Shi-han Qin, Kai-lin Li, Yan-nan Liu, Ji-Li Wu, Fang Yan and Wei Cai

Molecules 2022, 27(21), 7643; https://doi.org/10.3390/molecules27217643 - 7 Nov 2022

Cited by 6 | Viewed by 1910

Abstract

Sabia schumanniana Diels (SSD) is a plant whose stems are used in traditional folk medicine for the treatment of lumbago and arthralgia. Previous studies have revealed chemical constituents of SSD, including triterpenoids and aporphine alkaloids. Aporphine alkaloids contain a variety of active components, [...] Read more.

Sabia schumanniana Diels (SSD) is a plant whose stems are used in traditional folk medicine for the treatment of lumbago and arthralgia. Previous studies have revealed chemical constituents of SSD, including triterpenoids and aporphine alkaloids. Aporphine alkaloids contain a variety of active components, which might facilitate the effective treatment of lumbago and arthralgia. However, only 5-oxoaporphine (fuseine) has been discovered in SSD to date. In this study, we sought to systematically identify the aporphine alkaloids in SSD. We established a fast and reliable method for the detection and identification of these aporphine alkaloids based on ultra-high-performance liquid chromatography (UHPLC)-Q-Exactive-Orbitrap/mass spectrometry combined with parallel reaction monitoring (PRM). We separated all of the analyzed samples using a Thermo Scientific Hypersil GOLD™ aQ C18 column (100 mm × 2.1 mm, 1.9 μm). Finally, we identified a total of 70 compounds by using data such as retention times and diagnostic ions. No fewer than 69 of these SSD aporphine alkaloids have been reported here for the first time. These findings may assist in future studies concerning this plant and will ultimately contribute to the research and development of new drugs. Full article

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29 pages, 5830 KiB

Open AccessArticle

Synthesis and Cytotoxic Activity of 1,2,4-Triazolo-Linked Bis-Indolyl Conjugates as Dual Inhibitors of Tankyrase and PI3K

by Prasanna A. Yakkala, Samir R. Panda, Syed Shafi, V. G. M. Naidu, M. Shahar Yar, Philemon N. Ubanako, Samson A. Adeyemi, Pradeep Kumar, Yahya E. Choonara, Eugene V. Radchenko, Vladimir A. Palyulin and Ahmed Kamal

Molecules 2022, 27(21), 7642; https://doi.org/10.3390/molecules27217642 - 7 Nov 2022

Cited by 11 | Viewed by 2169

Abstract

A series of new 1,2,4-triazolo-linked bis-indolyl conjugates (15a–r) were prepared by multistep synthesis and evaluated for their cytotoxic activity against various human cancer cell lines. It was observed that they were more susceptible to colon and breast cancer cells. Conjugates [...] Read more.

A series of new 1,2,4-triazolo-linked bis-indolyl conjugates (15a–r) were prepared by multistep synthesis and evaluated for their cytotoxic activity against various human cancer cell lines. It was observed that they were more susceptible to colon and breast cancer cells. Conjugates 15o (IC₅₀ = 2.04 μM) and 15r (IC₅₀ = 0.85 μM) illustrated promising cytotoxicity compared to 5-fluorouracil (5-FU, IC₅₀ = 5.31 μM) against the HT-29 cell line. Interestingly, 15o and 15r induced cell cycle arrest at the G₀/G₁ phase and disrupted the mitochondrial membrane potential. Moreover, these conjugates led to apoptosis in HT-29 at 2 μM and 1 μM, respectively, and also enhanced the total ROS production as well as the mitochondrial-generated ROS. Immunofluorescence and Western blot assays revealed that these conjugates reduced the expression levels of the PI3K-P85, β-catenin, TAB-182, β-actin, AXIN-2, and NF-κB markers that are involved in the β-catenin pathway of colorectal cancer. The results of the in silico docking studies of 15r and 15o further support their dual inhibitory behaviour against PI3K and tankyrase. Interestingly, the conjugates have adequate ADME-toxicity parameters based on the calculated results of the molecular dynamic simulations, as we found that these inhibitors (15r) influenced the conformational flexibility of the 4OA7 and 3L54 proteins. Full article

(This article belongs to the Special Issue Design, Synthesis and Biological Activity of Organic Compounds)

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15 pages, 2717 KiB

Open AccessArticle

Isolation of a New Polysaccharide from Dandelion Leaves and Evaluation of Its Antioxidant, Antibacterial, and Anticancer Activities

by Mo Li, Henan Zhang, Xinyu Hu, Yumeng Liu, Yanfeng Liu, Meijun Song, Rina Wu and Junrui Wu

Molecules 2022, 27(21), 7641; https://doi.org/10.3390/molecules27217641 - 7 Nov 2022

Cited by 10 | Viewed by 2579

Abstract

Dandelion, in China, has a long history as a medicinal and edible plant, and possesses high nutritional and medical value. The present study aimed to isolate a new polysaccharide (DLP-3) from dandelion leaves and to evaluate its antioxidant, antibacterial, and anticancer activities. The [...] Read more.

Dandelion, in China, has a long history as a medicinal and edible plant, and possesses high nutritional and medical value. The present study aimed to isolate a new polysaccharide (DLP-3) from dandelion leaves and to evaluate its antioxidant, antibacterial, and anticancer activities. The structure of DLP-3 was analyzed using HPLC, FT-IR, SEM, GC-MS, and NMR spectroscopy. DLP-3 mainly consisted of Man, Rha, GlcA, Glc, Gal, and Ara with molar ratios of 2.32, 0.87, 1.21, 3.84, 1.00, and 1.05, respectively, with a molecular weight of 43.2 kDa. The main linkages of DLP-3 contained (1→4)-α-d-Glc, (1→4,6)-α-d-Glc, (1→6)-α-d-Gal, (1→2)-α-d-Man, (1→4)-α-d-Man, β-l-Ara-(1→, and α-l-Rha-(1→. DLP-3 exhibited a smooth surface, purely flake-like structure, and a triple helix conformation. Moreover, DLP-3 presented obvious antioxidant and antibacterial activities in a concentration-dependent manner. DLP-3 showed significant anticancer activities by inhibiting tumor cell proliferation. These findings provide a theoretical basis for the application of DLP-3 as a natural functional active substance in functional foods. Full article

(This article belongs to the Special Issue Extraction, Assessment and Function Mechanism of Bioactivities from Natural Products and Microorganism Metabolites)

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21 pages, 7616 KiB

Open AccessArticle

Design, Synthesis, and Mechanistic Study of 2-Pyridone-Bearing Phenylalanine Derivatives as Novel HIV Capsid Modulators

by Xujie Zhang, Lin Sun, Shujing Xu, Xiaoyu Shao, Ziyi Li, Dang Ding, Xiangyi Jiang, Shujie Zhao, Simon Cocklin, Erik De Clercq, Christophe Pannecouque, Alexej Dick, Xinyong Liu and Peng Zhan

Molecules 2022, 27(21), 7640; https://doi.org/10.3390/molecules27217640 - 7 Nov 2022

Cited by 5 | Viewed by 2280

Abstract

The AIDS pandemic is still of importance. HIV-1 and HIV-2 are the causative agents of this pandemic, and in the absence of a viable vaccine, drugs are continually required to provide quality of life for infected patients. The HIV capsid (CA) protein performs [...] Read more.

The AIDS pandemic is still of importance. HIV-1 and HIV-2 are the causative agents of this pandemic, and in the absence of a viable vaccine, drugs are continually required to provide quality of life for infected patients. The HIV capsid (CA) protein performs critical functions in the life cycle of HIV-1 and HIV-2, is broadly conserved across major strains and subtypes, and is underexploited. Therefore, it has become a therapeutic target of interest. Here, we report a novel series of 2-pyridone-bearing phenylalanine derivatives as HIV capsid modulators. Compound FTC-2 is the most potent anti-HIV-1 compound in the new series of compounds, with acceptable cytotoxicity in MT-4 cells (selectivity index HIV-1 > 49.57; HIV-2 > 17.08). However, compound TD-1a has the lowest EC₅₀ in the anti-HIV-2 assays (EC₅₀ = 4.86 ± 1.71 μM; CC₅₀= 86.54 ± 29.24 μM). A water solubility test found that TD-1a showed a moderately increased water solubility compared with PF74, while the water solubility of FTC-2 was improved hundreds of times. Furthermore, we use molecular simulation studies to provide insight into the molecular contacts between the new compounds and HIV CA. We also computationally predict drug-like properties and metabolic stability for FTC-2 and TD-1a. Based on this analysis, TD-1a is predicted to have improved drug-like properties and metabolic stability over PF74. This study increases the repertoire of CA modulators and has important implications for developing anti-HIV agents with novel mechanisms, especially those that inhibit the often overlooked HIV-2. Full article

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11 pages, 2588 KiB

Open AccessArticle

Electrochemistry of Tetrathiafulvalene Ligands Assembled on the Surface of Gold Nanoparticles

by Jiří Janoušek, Jiří Rybáček, Miloš Buděšínský, Lubomír Pospíšil, Irena G. Stará and Ivo Starý

Molecules 2022, 27(21), 7639; https://doi.org/10.3390/molecules27217639 - 7 Nov 2022

Cited by 1 | Viewed by 2101

Abstract

The synthesis of a tetrathiafulvalene (TTF) derivative, S-[4-({4-[(2,2′-bi-1,3-dithiol-4-ylmethoxy)methyl] phenyl}ethynyl)phenyl] ethanethioate, suitable for the modification of gold nanoparticles (AuNPs), is described in this article. The TTF ligand was self-assembled on the AuNP surface through ligand exchange, starting from dodecanethiol-stabilized AuNPs. The resulting modified [...] Read more.

The synthesis of a tetrathiafulvalene (TTF) derivative, S-[4-({4-[(2,2′-bi-1,3-dithiol-4-ylmethoxy)methyl] phenyl}ethynyl)phenyl] ethanethioate, suitable for the modification of gold nanoparticles (AuNPs), is described in this article. The TTF ligand was self-assembled on the AuNP surface through ligand exchange, starting from dodecanethiol-stabilized AuNPs. The resulting modified AuNPs were characterized by TEM, UV-Vis spectroscopy, and electrochemistry. The most suitable electrochemical method was the phase-sensitive AC voltammetry at very low frequencies of the sine-wave perturbation. The results indicate a diminishing electronic communication between the two equivalent redox centers of TTF and also intermolecular donor–acceptor interactions manifested by an additional oxidation wave upon attachment of the ligand to AuNPs. Full article

(This article belongs to the Special Issue Electrochemistry and Organometallic Catalysis: Themed Issue in Honor of the Great Contribution of Prof. Dr. Christian Amatore and Prof. Dr. Anny Jutand)

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18 pages, 3011 KiB

Open AccessArticle

Biodereplication of Antiplasmodial Extracts: Application of the Amazonian Medicinal Plant Piper coruscans Kunth

by Pedro G. Vásquez-Ocmín, Jean-François Gallard, Anne-Cécile Van Baelen, Karine Leblanc, Sandrine Cojean, Elisabeth Mouray, Philippe Grellier, Carlos A. Amasifuén Guerra, Mehdi A. Beniddir, Laurent Evanno, Bruno Figadère and Alexandre Maciuk

Molecules 2022, 27(21), 7638; https://doi.org/10.3390/molecules27217638 - 7 Nov 2022

Cited by 3 | Viewed by 2292

Abstract

Improved methodological tools to hasten antimalarial drug discovery remain of interest, especially when considering natural products as a source of drug candidates. We propose a biodereplication method combining the classical dereplication approach with the early detection of potential antiplasmodial compounds in crude extracts. [...] Read more.

Improved methodological tools to hasten antimalarial drug discovery remain of interest, especially when considering natural products as a source of drug candidates. We propose a biodereplication method combining the classical dereplication approach with the early detection of potential antiplasmodial compounds in crude extracts. Heme binding is used as a surrogate of the antiplasmodial activity and is monitored by mass spectrometry in a biomimetic assay. Molecular networking and automated annotation of targeted mass through data mining were followed by mass-guided compound isolation by taking advantage of the versatility and finely tunable selectivity offered by centrifugal partition chromatography. This biodereplication workflow was applied to an ethanolic extract of the Amazonian medicinal plant Piper coruscans Kunth (Piperaceae) showing an IC₅₀ of 1.36 µg/mL on the 3D7 Plasmodium falciparum strain. It resulted in the isolation of twelve compounds designated as potential antiplasmodial compounds by the biodereplication workflow. Two chalcones, aurentiacin (1) and cardamonin (3), with IC₅₀ values of 2.25 and 5.5 µM, respectively, can be considered to bear the antiplasmodial activity of the extract, with the latter not relying on a heme-binding mechanism. This biodereplication method constitutes a rapid, efficient, and robust technique to identify potential antimalarial compounds in complex extracts such as plant extracts. Full article

(This article belongs to the Special Issue Bioprospecting of New Natural Organic Compounds and Their Bioactivity Spectrum)

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14 pages, 864 KiB

Open AccessReview

Dietary Polyphenols as Prospective Natural-Compound Depression Treatment from the Perspective of Intestinal Microbiota Regulation

by Xuanpeng Wang, Jing Yu and Xin Zhang

Molecules 2022, 27(21), 7637; https://doi.org/10.3390/molecules27217637 - 7 Nov 2022

Cited by 8 | Viewed by 2886

Abstract

The broad beneficial effects of dietary polyphenols on human health have been confirmed. Current studies have shown that dietary polyphenols are important for maintaining the homeostasis of the intestinal microenvironment. Moreover, the corresponding metabolites of dietary polyphenols can effectively regulate intestinal micro-ecology and [...] Read more.

The broad beneficial effects of dietary polyphenols on human health have been confirmed. Current studies have shown that dietary polyphenols are important for maintaining the homeostasis of the intestinal microenvironment. Moreover, the corresponding metabolites of dietary polyphenols can effectively regulate intestinal micro-ecology and promote human health. Although the pathogenesis of depression has not been fully studied, it has been demonstrated that dysfunction of the microbiota-gut-brain axis may be its main pathological basis. This review discusses the interaction between dietary polyphenols and intestinal microbiota to allow us to better assess the potential preventive effects of dietary polyphenols on depression by modulating the host gut microbiota. Full article

(This article belongs to the Special Issue Exploring Bioactive Polyphenolic Compounds in Food and Natural Real-World Samples)

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12 pages, 2241 KiB

Open AccessArticle

Simultaneous Determination of 108 Pesticide Residues in Three Traditional Chinese Medicines Using a Modified QuEChERS Mixed Sample Preparation Method and HPLC-MS/MS

by Xuyan Fan, Tao Tang, Song Du, Ningning Sang, Hao Huang, Chenghui Zhang and Xueping Zhao

Molecules 2022, 27(21), 7636; https://doi.org/10.3390/molecules27217636 - 7 Nov 2022

Cited by 12 | Viewed by 2598

Abstract

A rapid, efficient, simple, and high-throughput method for the simultaneous determination of 108 pesticide residues in three traditional Chinese medicines (TCMs) was established, comprising an improved QuEChERS method in combination with HPLC-MS/MS based on mixed samples. A quantity of 10 mL of acetonitrile [...] Read more.

A rapid, efficient, simple, and high-throughput method for the simultaneous determination of 108 pesticide residues in three traditional Chinese medicines (TCMs) was established, comprising an improved QuEChERS method in combination with HPLC-MS/MS based on mixed samples. A quantity of 10 mL of acetonitrile was used as extraction solvent, and 10 mg of amino-modified multi-walled carbon nanotubes (MWCNTs-NH₂) and 150 mg of anhydrous magnesium sulfate (MgSO₄) were selected as sorbents for dispersive solid phase extraction. The performance of the method was verified according to the analytical quality control standards of SANTE/11813/2017 guidelines. With good linearity (R² > 0.9984) in the range of 2–200 μg/L for all pesticides in the selected matrices, and good accuracy, precision, and high sensitivity, the recoveries were in the range of 70–120% for more than 95% of the pesticides, with a relative standard deviation (RSD) of less than 16.82% for all. The limit of detection (LOD) and limit of quantification (LOQ) of the method were 0.01–3.87 μg/kg and 0.07–12.90 μg/kg, respectively, for Fritillaria thunbergii Miq (F. thunbergii), Chrysanthemum Morifolium Ramat (C. morifolium), and Dendrobium officinale Kimura et Migo (D. officinale). The method was successfully applied to 60 batches of actual samples from different regions. Full article

(This article belongs to the Special Issue Application of LC-MS/MS in Biochemistry II)

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17 pages, 4406 KiB

Open AccessArticle

Fabrication of Novel Bentonite-Anthracite@Zetag (BT-An@Zetag) Composite for the Removal of Arsenic (V) from an Aqueous Solution

by Mohamed R. El-Aassar, Ahmed K. Alezbaway, Ibrahim O. Althobaiti, Mohamed Y. El-Sayed, Hend S. Abu Salem, Hassan M. A. Hassan, Rawan F. Alolaimi, Emam F. El Agammy, Mohamed S. Mohy-Eldin and Fathy M. Mohamed

Molecules 2022, 27(21), 7635; https://doi.org/10.3390/molecules27217635 - 7 Nov 2022

Cited by 6 | Viewed by 1986

Abstract

The arsenic (As) pollution of water has been eliminated via intensive scientific efforts, with the purpose of giving safe drinking water to millions of people across the world. In this study, the adsorption of As(V) from a synthetic aqueous solution was verified using [...] Read more.

The arsenic (As) pollution of water has been eliminated via intensive scientific efforts, with the purpose of giving safe drinking water to millions of people across the world. In this study, the adsorption of As(V) from a synthetic aqueous solution was verified using a Bentonite-Anthracite@Zetag (BT-An@Zetag) composite. The SEM, FT-IR, XRD, DSC, TGA, and SBET techniques were used to characterize the (BT-An@Zetag) composite. The adsorption of As(V) was explored using batch adsorption under varied operating scenarios. Five kinetic modelswere used to investigate kinetic data, whereas three isotherms had been used to fit empirical equilibrium data. According to the findings, the adsorption mechanism of As(V) was best described by the Freundlich isotherm with a maximum monolayer coverage of 38.6 mg/g showing pseudo-second-order mode. The estimated enthalpy (H°) indicates that the adsorption process is both chemical and endothermic.The calculated free energy (G°) indicates that the reaction is nonspontaneous. After four sequential adsorption cycles, the produced BT-An@Zetag composite demonstrated good reusability and a greater adsorption affinity for As(V) ions. Overall, the BT-An@Zetag composite is suited for removing arsenic from wastewater using adsorption as a cost-effective and efficient technique. Full article

(This article belongs to the Section Macromolecular Chemistry)

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11 pages, 2136 KiB

Open AccessArticle

The Influence of the Halide in the Crystal Structures of 1-(2,3,5,6-Tetrafluoro-4-pyridyl)-3-benzylimidazolium Halides

by Udari A. I. Acharige and Graham C. Saunders

Molecules 2022, 27(21), 7634; https://doi.org/10.3390/molecules27217634 - 7 Nov 2022

Viewed by 1364

Abstract

The crystal structures of 1-(2,3,5,6-tetrafluoro-4-pyridyl)-3-benzylimidazolium chloride (1) and iodide (3) have been determined by single crystal X-ray diffraction. The crystal structure of 1 is similar to that of the bromide salt (2), possessing anion···C₅F₅ [...] Read more.

The crystal structures of 1-(2,3,5,6-tetrafluoro-4-pyridyl)-3-benzylimidazolium chloride (1) and iodide (3) have been determined by single crystal X-ray diffraction. The crystal structure of 1 is similar to that of the bromide salt (2), possessing anion···C₅F₅N···C₆H₅ motifs, whilst that of 3 contains columns of alternating iodide anions and parallel tetrafluoropyridyl rings. All three crystal structures possess C(1)–H∙∙∙X⁻ and C(2)–H∙∙∙X⁻ hydrogen bonding. DFT calculations reveal that the strengths of the hydrogen bonding interactions lie in the order C(1)–H···X⁻ > C(3)–H···X⁻ > C(2)–H···X⁻ for the same halide (X⁻) and Cl⁻ > Br⁻ > I⁻ for each position. It is suggested that salt 3 adopts a different structure to salts 1 and 2 because of the larger size of iodide. Full article

(This article belongs to the Special Issue Covalent and Noncovalent Interactions in Crystal Chemistry)

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12 pages, 1775 KiB

Open AccessArticle

Influence of PCL and PHBV on PLLA Thermal and Mechanical Properties in Binary and Ternary Polymer Blends

by Raasti Naseem, Giorgia Montalbano, Matthew J. German, Ana M. Ferreira, Piergiorgio Gentile and Kenneth Dalgarno

Molecules 2022, 27(21), 7633; https://doi.org/10.3390/molecules27217633 - 7 Nov 2022

Cited by 18 | Viewed by 2529

Abstract

PLLA, PCL and PHBV are aliphatic polyesters which have been researched and used in a wide range of medical devices, and all three have advantages and disadvantages for specific applications. Blending of these materials is an attractive way to make a material which [...] Read more.

PLLA, PCL and PHBV are aliphatic polyesters which have been researched and used in a wide range of medical devices, and all three have advantages and disadvantages for specific applications. Blending of these materials is an attractive way to make a material which overcomes the limitations of the individual polymers. Both PCL and PHBV have been evaluated in polymer blends with PLLA in order to provide enhanced properties for specific applications. This paper explores the use of PCL and PHBV together with PLLA in ternary blends with assessment of the thermal, mechanical and processing properties of the resultant polymer blends, with the aim of producing new biomaterials for orthopaedic applications. DSC characterisation is used to demonstrate that the materials can be effectively blended. Blending PCL and PHBV in concentrations of 5–10% with PLLA produces materials with average modulus improved by up to 25%, average strength improved by up to 50% and average elongation at break improved by 4000%, depending on the concentrations of each polymer used. PHBV impacts most on the modulus and strength of the blends, whilst PCL has a greater impact on creep behaviour and viscosity. Blending PCL and PHBV with PLLA offers an effective approach to the development of new polyester-based biomaterials with combinations of mechanical properties which cannot be provided by any of the materials individually. Full article

(This article belongs to the Special Issue Polylactide-Based Materials: Synthesis and Biomedical Applications)

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14 pages, 727 KiB

Open AccessArticle

Flavonoids from Sedum japonicum subsp. oryzifolium (Crassulaceae)

by Takayuki Mizuno, Nahoko Uchiyama, Seiji Tanaka, Takahisa Nakane, Hari Prasad Devkota, Kazumi Fujikawa, Nobuo Kawahara and Tsukasa Iwashina

Molecules 2022, 27(21), 7632; https://doi.org/10.3390/molecules27217632 - 7 Nov 2022

Cited by 12 | Viewed by 2411

Abstract

Twenty-two flavonoids were isolated from the leaves and stems of Sedum japonicum subsp. oryzifolium (Crassulaceae). Of these compounds, five flavonoids were reported in nature for the first time, and identified as herbacetin 3-O-xyloside-8-O-glucoside, herbacetin 3-O-glucoside-8-O-(2′′′-acetylxyloside), [...] Read more.

Twenty-two flavonoids were isolated from the leaves and stems of Sedum japonicum subsp. oryzifolium (Crassulaceae). Of these compounds, five flavonoids were reported in nature for the first time, and identified as herbacetin 3-O-xyloside-8-O-glucoside, herbacetin 3-O-glucoside-8-O-(2′′′-acetylxyloside), gossypetin 3-O-glucoside-8-O-arabinoside, gossypetin 3-O-glucoside-8-O-(2′′′-acetylxyloside) and hibiscetin 3-O-glucoside-8-O-arabinoside via UV, HR-MS, LC-MS, acid hydrolysis and NMR. Other seventeen known flavonoids were identified as herbacetin 3-O-glucoside-8-O-arabinoside, herbacetin 3-O-glucoside-8-O-xyloside, gossypetin 3-O-glucoside-8-O-xyloside, quercetin, quercetin 3-O-glucoside, quercetin 3-O-xylosyl-(1→2)-rhamnoside-7-O-rhamnoside, quercetin 3-O-rhamnoside-7-O-glucoside, kaempferol, kaempferol 3-O-glucoside, kaempferol 7-O-rhamnoside, kaempferol 3,7-di-O-rhamnoside, kaempferol 3-O-glucoside-7-O-rhamnoside, kaempferol 3-O-glucosyl-(1→2)-rhamnoside-7-O-rhamnoside, kaempferol 3-O-xylosyl-(1→2)-rhamnoside, kaempferol 3-O-xylosyl-(1→2)-rhamnoside-7-O-rhamnoside, myricetin 3-O-glucoside and cyanidin 3-O-glucoside. Some flavonol 3,8-di-O-glycosides were found in Sedum japonicum subsp. oryzifolium as major flavonoids in this survey. They were presumed to be the diagnostic flavonoids in the species. Flavonoids were reported from S. japonicum for the first time. Full article

(This article belongs to the Special Issue Flavonoids and Xanthones: Phytochemistry, Chemotaxonomy, and Biological Activities)

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