Molecules

33 pages, 8790 KiB

Open AccessReview

Joining Forces: The Combined Application of Therapeutic Viruses and Nanomaterials in Cancer Therapy

by Hongyu Li, Yunhuan Zhu, Xin Wang, Yilu Feng, Yuncheng Qian, Qiman Ma, Xinyuan Li, Yihan Chen and Keda Chen

Molecules 2023, 28(22), 7679; https://doi.org/10.3390/molecules28227679 - 20 Nov 2023

Cited by 1 | Viewed by 2607

Abstract

Cancer, on a global scale, presents a monumental challenge to our healthcare systems, posing a significant threat to human health. Despite the considerable progress we have made in the diagnosis and treatment of cancer, realizing precision cancer therapy, reducing side effects, and enhancing [...] Read more.

Cancer, on a global scale, presents a monumental challenge to our healthcare systems, posing a significant threat to human health. Despite the considerable progress we have made in the diagnosis and treatment of cancer, realizing precision cancer therapy, reducing side effects, and enhancing efficacy remain daunting tasks. Fortunately, the emergence of therapeutic viruses and nanomaterials provides new possibilities for tackling these issues. Therapeutic viruses possess the ability to accurately locate and attack tumor cells, while nanomaterials serve as efficient drug carriers, delivering medication precisely to tumor tissues. The synergy of these two elements has led to a novel approach to cancer treatment—the combination of therapeutic viruses and nanomaterials. This advantageous combination has overcome the limitations associated with the side effects of oncolytic viruses and the insufficient tumoricidal capacity of nanomedicines, enabling the oncolytic viruses to more effectively breach the tumor’s immune barrier. It focuses on the lesion site and even allows for real-time monitoring of the distribution of therapeutic viruses and drug release, achieving a synergistic effect. This article comprehensively explores the application of therapeutic viruses and nanomaterials in tumor treatment, dissecting their working mechanisms, and integrating the latest scientific advancements to predict future development trends. This approach, which combines viral therapy with the application of nanomaterials, represents an innovative and more effective treatment strategy, offering new perspectives in the field of tumor therapy. Full article

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21 pages, 3456 KiB

Open AccessArticle

Antimicrobial Properties of New Polyamines Conjugated with Oxygen-Containing Aromatic Functional Groups

by Mario Inclán, Neus Torres Hernández, Alejandro Martínez Serra, Gonzalo Torrijos Jabón, Salvador Blasco, Cecilia Andreu, Marcel lí del Olmo, Beatriz Jávega, José-Enrique O’Connor and Enrique García-España

Molecules 2023, 28(22), 7678; https://doi.org/10.3390/molecules28227678 - 20 Nov 2023

Cited by 2 | Viewed by 2190

Abstract

Antibiotic resistance is now a first-order health problem, which makes the development of new families of antimicrobials imperative. These compounds should ideally be inexpensive, readily available, highly active, and non-toxic. Here, we present the results of our investigation regarding the antimicrobial activity of [...] Read more.

Antibiotic resistance is now a first-order health problem, which makes the development of new families of antimicrobials imperative. These compounds should ideally be inexpensive, readily available, highly active, and non-toxic. Here, we present the results of our investigation regarding the antimicrobial activity of a series of natural and synthetic polyamines with different architectures (linear, tripodal, and macrocyclic) and their derivatives with the oxygen-containing aromatic functional groups 1,3-benzodioxol, ortho/para phenol, or 2,3-dihydrobenzofuran. The new compounds were prepared through an inexpensive process, and their activity was tested against selected strains of yeast, as well as Gram-positive and Gram-negative bacteria. In all cases, the conjugated derivatives showed antimicrobial activity higher than the unsubstituted polyamines. Several factors, such as the overall charge at physiological pH, lipophilicity, and the topology of the polyamine scaffold were relevant to their activity. The nature of the lipophilic moiety was also a determinant of human cell toxicity. The lead compounds were found to be bactericidal and fungistatic, and they were synergic with the commercial antifungals fluconazole, cycloheximide, and amphotericin B against the yeast strains tested. Full article

(This article belongs to the Special Issue Polyamine Drug Discovery)

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27 pages, 5319 KiB

Open AccessReview

Degradation of Pesticides Using Semiconducting and Tetrapyrrolic Macrocyclic Photocatalysts—A Concise Review

by Giusi Piccirillo, Rodrigo B. De Sousa, Lucas D. Dias and Mário J. F. Calvete

Molecules 2023, 28(22), 7677; https://doi.org/10.3390/molecules28227677 - 20 Nov 2023

Cited by 2 | Viewed by 1404

Abstract

Exposure to pesticides is inevitable in modern times, and their environmental presence is strongly associated to the development of various malignancies. This challenge has prompted an increased interest in finding more sustainable ways of degrading pesticides. Advanced oxidation processes in particular appear as [...] Read more.

Exposure to pesticides is inevitable in modern times, and their environmental presence is strongly associated to the development of various malignancies. This challenge has prompted an increased interest in finding more sustainable ways of degrading pesticides. Advanced oxidation processes in particular appear as highly advantageous, due to their ability of selectively removing chemical entities form wastewaters. This review provides a concise introduction to the mechanisms of photochemical advanced oxidation processes with an objective perspective, followed by a succinct literature review on the photodegradation of pesticides utilizing metal oxide-based semiconductors as photosensitizing catalysts. The selection of reports discussed here is based on relevance and impact, which are recognized globally, ensuring rigorous scrutiny. Finally, this literature review explores the use of tetrapyrrolic macrocyclic photosensitizers in pesticide photodegradation, analyzing their benefits and limitations and providing insights into future directions. Full article

(This article belongs to the Section Organic Chemistry)

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15 pages, 1801 KiB

Open AccessArticle

Polyphenolic Compounds in Extracts from Roasted Grapevine Canes: An Investigation for a Circular Approach to Increase Sustainability in the Viticulture Sectors

by Veronica D’Eusanio, Lorenzo Morelli, Andrea Marchetti and Lorenzo Tassi

Molecules 2023, 28(22), 7676; https://doi.org/10.3390/molecules28227676 - 20 Nov 2023

Viewed by 1176

Abstract

In this study, we compared the polyphenolic composition of the roasted grapevine wood chips of four Vitis vinifera cultivars—namely, Sorbara, Grasparossa, Malbo Gentile, and Spergola. These waste byproducts have the potential as infusion chips for the aging of alcoholic beverages and vinegars, contributing [...] Read more.

In this study, we compared the polyphenolic composition of the roasted grapevine wood chips of four Vitis vinifera cultivars—namely, Sorbara, Grasparossa, Malbo Gentile, and Spergola. These waste byproducts have the potential as infusion chips for the aging of alcoholic beverages and vinegars, contributing to an enriched sensory profile. Roasting amplifies aromatic nuances and triggers the depletion of crucial bioactive compounds, including polyphenols. We investigated the extent of polyphenolic loss in the ethanolic extract of roasted grapevine chips to repurpose this waste byproduct and assess its potential. We assessed the levels of trans-resveratrol, trans-ε-viniferin, trans-piceatannol, and the main resveratrol trimer. Our findings indicated a significant decrease in polyphenol content as the roasting temperature increased, from 16.85–21.12 mg GAE/g for grapevine chips roasted at 120 °C to 3.10–7.77 mg GAE/g for those roasted at 240 °C. This study also highlights notable genotypic differences in polyphenolic content. Among the red grape cultivars analyzed, Sorbara exhibited the highest levels (7.77–21.12 mg/GAEg), whereas the white grape cultivar Spergola showed the lowest polyphenolic content (3.10–16.85 mg/GAEg). These findings not only contribute to the scientific understanding of polyphenol stability but also hold practical implications for the enhancement of aged beverages, as well as advancing sustainable practices in the viticulture industries. Full article

(This article belongs to the Special Issue Biological Activity of Phenolics and Polyphenols in Nature Products)

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17 pages, 5260 KiB

Open AccessArticle

Electrospun Nanofibrous Conduit Filled with a Collagen-Based Matrix (ColM) for Nerve Regeneration

by Yuanjing Hou, Xinyu Wang, Yiyu Wang, Xia Chen, Benmei Wei, Juntao Zhang, Lian Zhu, Huizhi Kou, Wenyao Li and Haibo Wang

Molecules 2023, 28(22), 7675; https://doi.org/10.3390/molecules28227675 - 20 Nov 2023

Cited by 3 | Viewed by 1516

Abstract

Traumatic nerve defects result in dysfunctions of sensory and motor nerves and are usually accompanied by pain. Nerve guidance conduits (NGCs) are widely applied to bridge large-gap nerve defects. However, few NGCs can truly replace autologous nerve grafts to achieve comprehensive neural regeneration [...] Read more.

Traumatic nerve defects result in dysfunctions of sensory and motor nerves and are usually accompanied by pain. Nerve guidance conduits (NGCs) are widely applied to bridge large-gap nerve defects. However, few NGCs can truly replace autologous nerve grafts to achieve comprehensive neural regeneration and function recovery. Herein, a three-dimensional (3D) sponge-filled nanofibrous NGC (sf@NGC) resembling the structure of native peripheral nerves was developed. The conduit was fabricated by electrospinning a poly(L-lactide-co-glycolide) (PLGA) membrane, whereas the intraluminal filler was obtained by freeze-drying a collagen-based matrix (ColM) resembling the extracellular matrix. The effects of the electrospinning process and of the composition of ColM on the physicochemical performance of sf@NGC were investigated in detail. Furthermore, the biocompatibility of the PLGA sheath and ColM were evaluated. The continuous and homogeneous PLGA nanofiber membrane had high porosity and tensile strength. ColM was shown to exhibit an ECM-like architecture characterized by a multistage pore structure and a high porosity level of over 70%. The PLGA sheath and ColM were shown to possess stagewise degradability and good biocompatibility. In conclusion, sf@NGC may have a favorable potential for the treatment of nerve reconstruction. Full article

(This article belongs to the Special Issue Electroanalysis of Biochemistry and Material Chemistry)

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30 pages, 2254 KiB

Open AccessReview

Recent Updates on Multifunctional Nanomaterials as Antipathogens in Humans and Livestock: Classification, Application, Mode of Action, and Challenges

by Samreen Sadiq, Iltaf Khan, Zhenyu Shen, Mengdong Wang, Tao Xu, Sohail Khan, Xuemin Zhou, Ali Bahadur, Madiha Rafiq, Sumreen Sohail and Ping Wu

Molecules 2023, 28(22), 7674; https://doi.org/10.3390/molecules28227674 - 20 Nov 2023

Cited by 14 | Viewed by 2372

Abstract

Pathogens cause infections and millions of deaths globally, while antipathogens are drugs or treatments designed to combat them. To date, multifunctional nanomaterials (NMs), such as organic, inorganic, and nanocomposites, have attracted significant attention by transforming antipathogen livelihoods. They are very small in size [...] Read more.

Pathogens cause infections and millions of deaths globally, while antipathogens are drugs or treatments designed to combat them. To date, multifunctional nanomaterials (NMs), such as organic, inorganic, and nanocomposites, have attracted significant attention by transforming antipathogen livelihoods. They are very small in size so can quickly pass through the walls of bacterial, fungal, or parasitic cells and viral particles to perform their antipathogenic activity. They are more reactive and have a high band gap, making them more effective than traditional medications. Moreover, due to some pathogen’s resistance to currently available medications, the antipathogen performance of NMs is becoming crucial. Additionally, due to their prospective properties and administration methods, NMs are eventually chosen for cutting-edge applications and therapies, including drug administration and diagnostic tools for antipathogens. Herein, NMs have significant characteristics that can facilitate identifying and eliminating pathogens in real-time. This mini-review analyzes multifunctional NMs as antimicrobial tools and investigates their mode of action. We also discussed the challenges that need to be solved for the utilization of NMs as antipathogens. Full article

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18 pages, 8318 KiB

Open AccessReview

A Comprehensive Review of the Current Knowledge of Chlorfenapyr: Synthesis, Mode of Action, Resistance, and Environmental Toxicology

by Ping Huang, Xiyue Yan, Bo Yu, Xuan He, Lidan Lu and Yuanhang Ren

Molecules 2023, 28(22), 7673; https://doi.org/10.3390/molecules28227673 - 20 Nov 2023

Cited by 10 | Viewed by 3258

Abstract

Creating new insecticide lead compounds based on the design and modification of natural products is a novel process, of which chlorfenapyr is a typical successful example. Chlorfenapyr is an arylpyrrole derivative that has high biological activity, a wide insecticidal spectrum, and a unique [...] Read more.

Creating new insecticide lead compounds based on the design and modification of natural products is a novel process, of which chlorfenapyr is a typical successful example. Chlorfenapyr is an arylpyrrole derivative that has high biological activity, a wide insecticidal spectrum, and a unique mode of action. For decades, a series of chlorfenapyr derivatives were designed and synthesized continuously, of which many highly active insecticidal compounds were discovered sequentially. However, due to the widespread application of chlorfenapyr and its degradation properties, some adverse effects, including pest resistance and environmental toxicity, occurred. In this review, a brief history of the discovery and development of chlorfenapyr is first introduced. Then, the synthesis, structural modification, structure activity relationship, and action mechanism of arylpyrroles are summarized. However, challenges and limitations still exist, especially in regard to the connection with pest resistance and environmental toxicology, which is discussed at the end of this review. This comprehensive summary of chlorfenapyr further promotes its progress and sensible application for pest management. Full article

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9 pages, 2087 KiB

Open AccessCommunication

Phenopyrrolizins A and B, Two Novel Pyrrolizine Alkaloids from Marine-Derived Actinomycetes Micromonospora sp. HU138

by Hui Zhang, Xiaohan Ren, Haiju Xu, Huan Qi, Shihua Du, Jun Huang, Ji Zhang and Jidong Wang

Molecules 2023, 28(22), 7672; https://doi.org/10.3390/molecules28227672 - 20 Nov 2023

Viewed by 1002

Abstract

Two previously undescribed pyrrolizine alkaloids, named phenopyrrolizins A and B (1 and 2), were obtained from the fermentation broth of marine-derived Micromonospora sp. HU138. Their structures were established by extensive spectroscopic analysis, including 1D and 2D NMR spectra as well as [...] Read more.

Two previously undescribed pyrrolizine alkaloids, named phenopyrrolizins A and B (1 and 2), were obtained from the fermentation broth of marine-derived Micromonospora sp. HU138. Their structures were established by extensive spectroscopic analysis, including 1D and 2D NMR spectra as well as HRESIMS data. The structure of 1 was confirmed by single-crystal diffraction analysis and its racemization mechanism was proposed. The antifungal activity assay showed that 2 could inhibit the mycelial growth of Botrytis cinerea with the inhibitory rates of 18.9% and 35.9% at 20 μg/disc and 40 μg/disc, respectively. Full article

(This article belongs to the Section Natural Products Chemistry)

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15 pages, 3072 KiB

Open AccessArticle

Gas-Pressurized Torrefaction of Lignocellulosic Solid Wastes: Deoxygenation and Aromatization Mechanisms of Cellulose

by Liu Shi, Yiming Sun, Xian Li, Shuo Li, Bing Peng, Zhenzhong Hu, Hongyun Hu, Guangqian Luo and Hong Yao

Molecules 2023, 28(22), 7671; https://doi.org/10.3390/molecules28227671 - 20 Nov 2023

Cited by 2 | Viewed by 1176

Abstract

A novel gas-pressurized (GP) torrefaction method at 250 °C has recently been developed that realizes the deep decomposition of cellulose in lignocellulosic solid wastes (LSW) to as high as 90% through deoxygenation and aromatization reactions. However, the deoxygenation and aromatization mechanisms are currently [...] Read more.

A novel gas-pressurized (GP) torrefaction method at 250 °C has recently been developed that realizes the deep decomposition of cellulose in lignocellulosic solid wastes (LSW) to as high as 90% through deoxygenation and aromatization reactions. However, the deoxygenation and aromatization mechanisms are currently unclear. In this work, these mechanisms were studied through a developed molecular structure calculation method and the GP torrefaction of pure cellulose. The results demonstrate that GP torrefaction at 250 °C causes 47 wt.% of mass loss and 72 wt.% of O removal for cellulose, while traditional torrefaction at atmospheric pressure has almost no impact on cellulose decomposition. The GP-torrefied cellulose is determined to be composed of an aromatic furans nucleus with branch aliphatic C through conventional characterization. A molecular structure calculation method and its principles were developed for further investigation of molecular-level mechanisms. It was found 2-ring furans aromatic compound intermediate is formed by intra- and inter-molecular dehydroxylation reactions of amorphous cellulose, and the removal of O-containing function groups is mainly through the production of H₂O. The three-ring furans aromatic compound intermediate and GP-torrefied cellulose are further formed through the polymerization reaction, which enhances the removal of ketones and aldehydes function groups in intermediate torrefied cellulose and form gaseous CO and O-containing organic molecules. A deoxygenation and aromatization mechanism model was developed based on the above investigation. This work provides theoretical guidance for the optimization of the gas-pressurized torrefaction method and a study method for the determination of molecular-level structure and the mechanism investigation of the thermal conversion processes of LSW. Full article

(This article belongs to the Special Issue Technologies for Carbon-Neutral Fuels with High Efficiency and Clean Utilization)

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21 pages, 1407 KiB

Open AccessArticle

Mild Chemical Treatment of Unsorted Urban Food Wastes

by Elio Padoan, Enzo Montoneri, Andrea Baglieri, Matteo Francavilla and Michèle Negre

Molecules 2023, 28(22), 7670; https://doi.org/10.3390/molecules28227670 - 20 Nov 2023

Cited by 3 | Viewed by 1178

Abstract

Municipal biowastes are conventionally treated by assessed anaerobic and aerobic fermentation to produce biogas, anaerobic digestate, and compost. Low-temperature hydrolysis and the oxidation of the digestate and compost, which are still at the experimental stage, are known to yield water-soluble value-added chemical specialities [...] Read more.

Municipal biowastes are conventionally treated by assessed anaerobic and aerobic fermentation to produce biogas, anaerobic digestate, and compost. Low-temperature hydrolysis and the oxidation of the digestate and compost, which are still at the experimental stage, are known to yield water-soluble value-added chemical specialities for use in different sectors of the chemical industry and in agriculture. The present paper reports the application of the two chemical reactions to the biowastes before fermentation. The products obtained in this manner are compared with those obtained from the chemical reactions applied to the fermented biowastes. Based on the experimental results, the paper discusses the expected environmental and economic benefits of the above chemical processes and products in comparison with the products obtained by other known biotechnologies for the valorisation of biomass as a feedstock for the biobased chemical industry. The results point out that a sustainable biowaste-based refinery that produces biofuel and biobased chemicals may be developed by integrating chemical and fermentation technologies. Full article

(This article belongs to the Special Issue Heterogeneous Catalysts for the Valorization of Biomass Derived Compounds)

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15 pages, 21908 KiB

Open AccessArticle

Chromium Picolinate Protects against Testicular Damage in STZ-Induced Diabetic Rats via Anti-Inflammation, Anti-Oxidation, Inhibiting Apoptosis, and Regulating the TGF-β1/Smad Pathway

by Hongxing Zheng, Yingjun Hu, Mengli Shao, Simin Chen and Shanshan Qi

Molecules 2023, 28(22), 7669; https://doi.org/10.3390/molecules28227669 - 20 Nov 2023

Cited by 7 | Viewed by 1666

Abstract

Chromium picolinate (CP) is an organic compound that has long been used to treat diabetes. Our previous studies found CP could relieve diabetic nephropathy. Thus, we speculate that it might have a positive effect on diabetic testicular injury. In this study, a diabetic [...] Read more.

Chromium picolinate (CP) is an organic compound that has long been used to treat diabetes. Our previous studies found CP could relieve diabetic nephropathy. Thus, we speculate that it might have a positive effect on diabetic testicular injury. In this study, a diabetic rat model was established, and then the rats were treated with CP for 8 weeks. We found that the levels of blood glucose, food, and water intake were reduced, and body weight was enhanced in diabetic rats after CP supplementation. Meanwhile, in CP treatment groups, the levels of male hormone and sperm parameters were improved, the pathological structure of the testicular tissue was repaired, and testicular fibrosis was inhibited. In addition, CP reduced the levels of serum inflammatory cytokines, and decreased oxidative stress and apoptosis in the testicular tissue. In conclusion, CP could ameliorate testicular damage in diabetic rats, as well as being a potential testicle-protective nutrient in the future to prevent the testicular damage caused by diabetes. Full article

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18 pages, 2573 KiB

Open AccessReview

Scandium Radioisotopes—Toward New Targets and Imaging Modalities

by Krzysztof Kilian and Krystyna Pyrzyńska

Molecules 2023, 28(22), 7668; https://doi.org/10.3390/molecules28227668 - 19 Nov 2023

Cited by 7 | Viewed by 1706

Abstract

The concept of theranostics uses radioisotopes of the same or chemically similar elements to label biological ligands in a way that allows the use of diagnostic and therapeutic radiation for a combined diagnosis and treatment regimen. For scandium, radioisotopes -43 and -44 can [...] Read more.

The concept of theranostics uses radioisotopes of the same or chemically similar elements to label biological ligands in a way that allows the use of diagnostic and therapeutic radiation for a combined diagnosis and treatment regimen. For scandium, radioisotopes -43 and -44 can be used as diagnostic markers, while radioisotope scandium-47 can be used in the same configuration for targeted therapy. This work presents the latest achievements in the production and processing of radioisotopes and briefly characterizes solutions aimed at increasing the availability of these radioisotopes for research and clinical practice. Full article

(This article belongs to the Special Issue Recent Advances and Future Trends in Molecular Imaging)

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23 pages, 10329 KiB

Open AccessArticle

A New Strategy of Chemical Photo Grafting Metal Organic Framework to Construct NH₂-UiO-66/BiOBr/PVDF Photocatalytic Membrane for Synergistic Separation and Self-Cleaning Dyes

by Lin Peng, Yong Shu, Luming Jiang, Weidong Liu, Guixiang Zhao and Rui Zhang

Molecules 2023, 28(22), 7667; https://doi.org/10.3390/molecules28227667 - 19 Nov 2023

Cited by 2 | Viewed by 1647

Abstract

Photocatalytic membranes are typical multifunctional membranes that have emerged in recent years. The lack of active functional groups on the surface of membranes made of inert materials such as polyvinylidene fluoride(PVDF) makes it difficult to have a stable binding interaction with photocatalysts directly. [...] Read more.

Photocatalytic membranes are typical multifunctional membranes that have emerged in recent years. The lack of active functional groups on the surface of membranes made of inert materials such as polyvinylidene fluoride(PVDF) makes it difficult to have a stable binding interaction with photocatalysts directly. Therefore, in this study, we developed a simple method to prepare NH₂-UiO-66/BiOBr/PVDF(M_UB) membranes for efficient dye treatment by grafting benzophenolic acid-functionalized NH₂-UiO-66 onto the surface of membranes with photocatalytic properties under visible light irradiation using benzophenolic acid with photoinitiating ability as an anchor. The structural characteristics, photocatalytic properties, antifouling properties, and reusability of the composite membranes were investigated in subsequent experiments using a series of experiments and characterizations. The results showed that the benzophenone acid grafting method was stable and the nanoparticles were not easily dislodged. The M_UB composite membrane achieved a higher dye degradation efficiency (99.2%) than the pristine PVDF membrane at 62.9% within a reaction time of 180 min. In addition, the composite membranes exhibited higher permeate fluxes for both pure and mixed dyes and also demonstrated outstanding water flux recovery (>96%) after the light self-cleaning cycle operation. This combination proved to improve the performance of the membranes instead of reducing them, increasing their durability and reusability, and helping to broaden the application areas of membrane filtration technology. Full article

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21 pages, 5380 KiB

Open AccessArticle

Phytochemical Profile, Antioxidant Potential, Antimicrobial Activity, and Cytotoxicity of Dry Extract from Rosa damascena Mill

by Antoaneta Trendafilova, Plamena Staleva, Zhanina Petkova, Viktoria Ivanova, Yana Evstatieva, Dilyana Nikolova, Iliyana Rasheva, Nikola Atanasov, Tanya Topouzova-Hristova, Ralitsa Veleva, Veselina Moskova-Doumanova, Vladimir Dimitrov and Svetlana Simova

Molecules 2023, 28(22), 7666; https://doi.org/10.3390/molecules28227666 - 19 Nov 2023

Cited by 11 | Viewed by 2472

Abstract

Dry rose extract (DRE) obtained industrially by aqueous ethanol extraction from R. damascena flowers and its phenolic-enriched fraction, obtained by re-extraction with ethyl acetate (EAE) were the subject of this study. ¹H NMR of DRE allowed the identification and quantitation of fructose [...] Read more.

Dry rose extract (DRE) obtained industrially by aqueous ethanol extraction from R. damascena flowers and its phenolic-enriched fraction, obtained by re-extraction with ethyl acetate (EAE) were the subject of this study. ¹H NMR of DRE allowed the identification and quantitation of fructose and glucose, while the combined use of HPLC-DAD-ESIMS and HPLC-HRMS showed the presence of 14 kaempferol glycosides, 12 quercetin glycosides, 4 phenolic acids and their esters, 4 galloyl glycosides, 7 ellagitannins, and quinic acid. In addition, the structures of 13 of the flavonoid glycosides were further confirmed by NMR. EAE was found to be richer in TPC and TFC and showed better antioxidant activity (DPPH, ABTS, and FRAP) compared to DRE. Both extracts displayed significant activity against Propionibacterium acnes, Staphylococcus aureus, and S. epidermidis, but showed no activity against Candida albicans. Toxicity tests on normal human skin fibroblasts revealed low toxicity for both extracts with stronger effects observed at 24 hours of treatment that were compensated for over the following two days. Human hepatocarcinoma (HepG2) cells exhibited an opposite response after treatment with a concentration above 350 µg/mL for EAE and 500 µg/mL for DRE, showing increased toxicity after the third day of treatment. Lower concentrations were non-toxic and did not significantly affect the cell cycle parameters of either of the cell lines. Full article

(This article belongs to the Special Issue Plant Bioactive Compounds: Extraction, Identification and Biological Activities)

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13 pages, 3950 KiB

Open AccessArticle

Synthesis and Characterization of Zinc/Iron Composite Oxide Heterojunction Porous Anode Materials for High-Performance Lithium-Ion Batteries

by Ruixiang Wang, Yanyang Wang, Wei Xiong, Jiaming Liu and Hui Li

Molecules 2023, 28(22), 7665; https://doi.org/10.3390/molecules28227665 - 19 Nov 2023

Cited by 1 | Viewed by 1490

Abstract

Environmental pollution caused by the use of fossil fuels is becoming increasingly serious, necessitating the adoption of clean energy solutions. Lithium-ion batteries (LIBs) have attracted great attention due to their high energy density and currently occupy a dominant commercial position. Metal oxide materials [...] Read more.

Environmental pollution caused by the use of fossil fuels is becoming increasingly serious, necessitating the adoption of clean energy solutions. Lithium-ion batteries (LIBs) have attracted great attention due to their high energy density and currently occupy a dominant commercial position. Metal oxide materials have emerged as promising anode materials for the next generation of LIBs, thanks to their high theoretical capacity. However, the practical application of these materials is hindered by their substantial volume expansion during lithium storage and poor electrical conductivity. In this work, a zinc/iron bimetallic hybrid oxide composite, ZnO/ZnFe₂O₄/NC, is prepared using ZIF-8 as a precursor (ZIF-8, one of the metal organic frameworks). The N-doped porous carbon composite improves the volume change and optimizes the lithium-ion and electron transport. Meanwhile, the ZnFe₂O₄ and ZnO synergistically enhance the electrochemical activity of the anode through the built-in heterojunction to promote the reaction kinetics at the interface. As a result, the material delivers an excellent cycling performance of 604.7 mAh g⁻¹ even after 300 cycles of 1000 mA g⁻¹. This study may provide a rational design for the heterostructure and doping engineering of anodes for high-performance lithium-ion batteries. Full article

(This article belongs to the Special Issue Recent Study of Novel Electrocatalytic Materials)

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18 pages, 6159 KiB

Open AccessArticle

Electrochemiluminescence Aptasensor with Dual Signal Amplification by Silica Nanochannel-Based Confinement Effect on Nanocatalyst and Efficient Emitter Enrichment for Highly Sensitive Detection of C-Reactive Protein

by Ning Ma, Shuai Xu, Weidong Wu and Jiyang Liu

Molecules 2023, 28(22), 7664; https://doi.org/10.3390/molecules28227664 - 19 Nov 2023

Cited by 9 | Viewed by 1470

Abstract

The rapid and sensitive detection of the important biomarker C-reactive protein (CRP) is of great significance for monitoring inflammation and tissue damage. In this work, an electrochemiluminescence (ECL) aptasensor was fabricated based on dual signal amplification for the sensitive detection of CRP in [...] Read more.

The rapid and sensitive detection of the important biomarker C-reactive protein (CRP) is of great significance for monitoring inflammation and tissue damage. In this work, an electrochemiluminescence (ECL) aptasensor was fabricated based on dual signal amplification for the sensitive detection of CRP in serum samples. The sensor was constructed by modifying a silica nanochannel array film (SNF) on a cost-effective indium tin oxide (ITO) electrode using the Stöber solution growth method. Gold nanoparticles (AuNPs) were grown in situ within the nanochannels using a simple electrodeposition method as a nanocatalyst to enhance the active electrode area as well as the ECL signal. The negatively charged nanochannels also significantly enriched the positively charged ECL emitters, further amplifying the signal. The recognition aptamer was covalently immobilized on the outer surface of SNF after modification with epoxy groups, constructing the aptasensor. In the presence of CRP, the formation of complexes on the recognitive interface led to a decrease in the diffusion of ECL emitters and co-reactants to the supporting electrode, resulting in a reduction in the ECL signal. Based on this mechanism, ECL detection of CRP was achieved with a linear range of 10 pg/mL to 1 μg/mL and a low limit of detection (7.4 pg/mL). The ECL aptasensor developed in this study offers advantages such as simple fabrication and high sensitivity, making promising applications in biomarker detection. Full article

(This article belongs to the Special Issue Aptamer Generation and Bioapplication)

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19 pages, 6676 KiB

Open AccessArticle

Anti-Ulcerative Colitis Effects and Active Ingredients in Ethyl Acetate Extract from Decoction of Sargentodoxa cuneata

by Piao Yu, Feng Xu, Hongmei Wu, Xiangpei Wang, Qin Ding, Mei Zhang, Rongze Fang and Ping Qin

Molecules 2023, 28(22), 7663; https://doi.org/10.3390/molecules28227663 - 19 Nov 2023

Cited by 3 | Viewed by 1730

Abstract

Ulcerative colitis (UC) is an intractable disease prevalent worldwide. While ethyl acetate extract from decoction of Sargentodoxa cuneata (EAdSc) has potential anti-inflammatory activity, its effects on UC remain unknown. In this study, the constituent compounds discussed in the literature and identified by gas [...] Read more.

Ulcerative colitis (UC) is an intractable disease prevalent worldwide. While ethyl acetate extract from decoction of Sargentodoxa cuneata (EAdSc) has potential anti-inflammatory activity, its effects on UC remain unknown. In this study, the constituent compounds discussed in the literature and identified by gas chromatography and mass spectrometry (GC–MS) were collected, and the blood-soluble components of EAdSc were identified by liquid chromatography–mass spectrometry. The network pharmacology analysis and molecular docking analysis were performed to explore the potential underlying mechanism and active ingredients of EAdSc against UC. Furthermore, mice with dextran sulfate sodium (DSS)-induced UC were used to study the therapeutic effects and validate the mechanism of EAdSc against UC. A total of 53 compounds from EAdSc were identified in the literature and by GC–MS, and 22 blood-soluble EAdSc components were recognized. Network pharmacology analysis revealed that multiple inflammatory signaling pathways are involved in EAdSc’s anti-UC activity. Furthermore, molecular docking analysis showed that the eleutheroside A, liriodendrin, epicatechin, 2-methoxy-4-vinylphenol, catechin, androsin, coumaroyltyramine, and catechol may be active against UC through the TLR4/NF-κB/NLRP3 pathway. EAdSc reduced the disease activity, macroscopic colon damage, and histological damage indices, as well as inhibiting DSS-induced spleen enlargement and colon shortening. In addition, EAdSc decreased the levels of tumor necrosis factor-α (TNF-α), interleukin (IL)-1β, IL-6, and IL-17, as well as the expression of TLR4, NF-κB p65, NLRP3, and Caspase-1 mRNA in colon tissues. These results provide insights into the anti-UC effects and underlying mechanisms of EAdSc and help elucidate the active ingredients of EAdSc in the treatment of UC. Full article

(This article belongs to the Special Issue Anti-inflammatory Activity of Natural Products and Alternative Medicine)

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12 pages, 1290 KiB

Open AccessArticle

Synthesis and Structural Characterization of Novel Dimers of Dipyridothiazine as Promising Antiproliferative Agents

by Emilia Martula, Beata Morak-Młodawska, Małgorzata Jeleń, Patrick N. Okechukwu, Abbirami Balachandran, Prethika Tehirunavukarasu, Kirthani Anamalay and Vaidehi Ulaganathan

Molecules 2023, 28(22), 7662; https://doi.org/10.3390/molecules28227662 - 19 Nov 2023

Cited by 2 | Viewed by 1300

Abstract

Many new isomeric dipyridothiazine dimers have been presented as molecules with anticancer potential. These compounds were obtained in efficient syntheses of 1,6-, 1,8-, 2,7- and 3,6-diazaphenothiazines with selected alkylaromatic linkers. The structures of these compounds has been proven with two-dimensional spectroscopic techniques (COSY, [...] Read more.

Many new isomeric dipyridothiazine dimers have been presented as molecules with anticancer potential. These compounds were obtained in efficient syntheses of 1,6-, 1,8-, 2,7- and 3,6-diazaphenothiazines with selected alkylaromatic linkers. The structures of these compounds has been proven with two-dimensional spectroscopic techniques (COSY, NOESY, HSQC and HMBC) and high-resolution mass spectrometry (HRMS). In silico analyses of probable molecular targets were performed using the Way2Drug server. All new dimers were tested for anticancer activity against breast cancer line MCF7 and colon cancer line SW480. Cytotoxicity was assessed on normal L6 muscle cells. The tested dimers had high anticancer potential expressed as IC₅₀ and the selectivity index SI. The most active derivative, 4c, showed an IC₅₀ activity of less than 1 µM and an SI selectivity index higher than 100. Moreover, the compounds were characterized by low toxicity towards normal cells, simultaneously indicating a high cytostatic potential. Full article

(This article belongs to the Special Issue Design, Synthesis, and Analysis of Potential Drugs, 3rd Edition)

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13 pages, 7003 KiB

Open AccessArticle

Catalytic System for Cross-Coupling of Heteroaryl Iodides with a Nitronyl Nitroxide Gold Derivative at Room Temperature

by Igor Zayakin, Galina Romanenko, Irina Bagryanskaya, Bogdan Ugrak, Matvey Fedin and Evgeny Tretyakov

Molecules 2023, 28(22), 7661; https://doi.org/10.3390/molecules28227661 - 19 Nov 2023

Cited by 5 | Viewed by 1269

Abstract

A simple and highly effective methodology for the cross-coupling of heteroaryl iodides with NN–AuPPh₃ at room temperature is reported. The protocol is based on a novel catalytic system consisting of Pd₂(dba)₃·CHCl₃ and the phosphine ligand ^MeCgPPh [...] Read more.

A simple and highly effective methodology for the cross-coupling of heteroaryl iodides with NN–AuPPh₃ at room temperature is reported. The protocol is based on a novel catalytic system consisting of Pd₂(dba)₃·CHCl₃ and the phosphine ligand ^MeCgPPh having an adamantane-like framework. The present protocol was found to be well compatible with various heteroaryl iodides, thus opening new horizons in directed synthesis of functionalized nitronyl nitroxides and high-spin molecules. Full article

(This article belongs to the Special Issue Stable Radicals: Synthesis and Applications)

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13 pages, 6333 KiB

Open AccessArticle

Evolution Mechanism of Sputtered Film Uniformity with the Erosion Groove Size: Integrated Simulation and Experiment

by Guo Zhu, Yutong Yang, Baijun Xiao and Zhiyin Gan

Molecules 2023, 28(22), 7660; https://doi.org/10.3390/molecules28227660 - 18 Nov 2023

Cited by 1 | Viewed by 1388

Abstract

In this work, Cu thin films were experimentally fabricated at different target–substrate distances by 2-inch and 4-inch circular planar magnetron targets. Meanwhile, the sputtering deposition of Cu thin films was investigated via an integrated multiscale simulation, where the magnetron sputtering discharge was modeled [...] Read more.

In this work, Cu thin films were experimentally fabricated at different target–substrate distances by 2-inch and 4-inch circular planar magnetron targets. Meanwhile, the sputtering deposition of Cu thin films was investigated via an integrated multiscale simulation, where the magnetron sputtering discharge was modeled using the Monte Carlo (MC) method, and the sputtered particle transport was simulated using a coupled Monte Carlo (MC) and molecular dynamics (MD) method. Experimental results indicated that, as the target–substrate distance increased from 30 to 120 mm, the film thickness distribution of the 2-inch target sputtering changed from a bell-shaped curve to a line-shaped curve, while that of the 4-inch target sputtering varied from a saddle-shaped curve to a line-shaped curve. The simulation results were accordant with the experimental results. The simulation results revealed that, at a target–substrate distance of 30 mm, the sputtering particle flow from the 2-inch target overlapped strongly near the substrate center, leading to a bell-shaped film thickness distribution, while the increased diameter of the erosion groove on the 4-inch target reduced the superposition effect of the sputtering particle flow near the substrate center, resulting in a saddle-shaped film thickness distribution. In addition, when the target–substrate distance ranged from 30 to 120 mm, the film thickness uniformity of 4-inch target sputtering was superior to that of 2-inch target sputtering, and the underlying mechanism was discussed in detail. Full article

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39 pages, 4795 KiB

Open AccessReview

Strategies for the Preparation of Chitosan Derivatives for Antimicrobial, Drug Delivery, and Agricultural Applications: A Review

by Rajeev Shrestha, Anusree Thenissery, Rahul Khupse and Gireesh Rajashekara

Molecules 2023, 28(22), 7659; https://doi.org/10.3390/molecules28227659 - 18 Nov 2023

Cited by 10 | Viewed by 2659

Abstract

Chitosan has received much attention for its role in designing and developing novel derivatives as well as its applications across a broad spectrum of biological and physiological activities, owing to its desirable characteristics such as being biodegradable, being a biopolymer, and its overall [...] Read more.

Chitosan has received much attention for its role in designing and developing novel derivatives as well as its applications across a broad spectrum of biological and physiological activities, owing to its desirable characteristics such as being biodegradable, being a biopolymer, and its overall eco-friendliness. The main objective of this review is to explore the recent chemical modifications of chitosan that have been achieved through various synthetic methods. These chitosan derivatives are categorized based on their synthetic pathways or the presence of common functional groups, which include alkylated, acylated, Schiff base, quaternary ammonia, guanidine, and heterocyclic rings. We have also described the recent applications of chitosan and its derivatives, along with nanomaterials, their mechanisms, and prospective challenges, especially in areas such as antimicrobial activities, targeted drug delivery for various diseases, and plant agricultural domains. The accumulation of these recent findings has the potential to offer insight not only into innovative approaches for the preparation of chitosan derivatives but also into their diverse applications. These insights may spark novel ideas for drug development or drug carriers, particularly in the antimicrobial, medicinal, and plant agricultural fields. Full article

(This article belongs to the Special Issue Chitosan, Chitosan Derivatives and Their Applications)

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13 pages, 1824 KiB

Open AccessArticle

Comparative Analysis of Volatile Organic Compound Purification Techniques in Complex Cooking Emissions: Adsorption, Photocatalysis and Combined Systems

by Daniele Zatta, Mattia Segata, Franco Biasioli, Ottaviano Allegretti, Giovanna Bochicchio, Roberto Verucchi, Francesco Chiavarini and Luca Cappellin

Molecules 2023, 28(22), 7658; https://doi.org/10.3390/molecules28227658 - 18 Nov 2023

Cited by 3 | Viewed by 1582

Abstract

Volatile organic compounds (VOCs) are molecules present in our everyday life, and they can be positive, such as in the formation of odour and food flavour, or harmful to the environment and humans, and research is focusing on limiting their emissions. Various methods [...] Read more.

Volatile organic compounds (VOCs) are molecules present in our everyday life, and they can be positive, such as in the formation of odour and food flavour, or harmful to the environment and humans, and research is focusing on limiting their emissions. Various methods have been used to achieve this purpose. Firstly, we review three main degradation methods: activated carbon, photocatalysis and a synergetic system. We provide a general overview of the operative conditions and report the possibility of VOC abatement during cooking. Within the literature, none of these systems has ever been tested in the presence of complex matrices, such as during cooking processes. The aim of this study is to compare the three methods in order to understand the behaviour of filter systems in the case of realistically complex gas mixtures. Proton transfer reaction–mass spectrometry (PTR-MS) has been used in the real-time monitoring of volatilome. Due to the fact that VOC emissions are highly dependent on the composition of the food cooked, we evaluated the degradation capacity of the three systems for different burger types (meat, greens, and fish). We demonstrate the pros and cons of photocatalysis and adsorption and how a combined approach can mitigate the drawbacks of photocatalysis. Full article

(This article belongs to the Special Issue Direct Injection Mass Spectrometry Analysis of Volatile Compounds in Food Applications)

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25 pages, 2321 KiB

Open AccessReview

Recent Advances in the Reverse Water–Gas Conversion Reaction

by Changjian Zhou, Jiahao Zhang, Yuqing Fu and Hui Dai

Molecules 2023, 28(22), 7657; https://doi.org/10.3390/molecules28227657 - 18 Nov 2023

Cited by 2 | Viewed by 4935

Abstract

The increase in carbon dioxide emissions has significantly impacted human society and the global environment. As carbon dioxide is the most abundant and cheap C1 resource, the conversion and utilization of carbon dioxide have received extensive attention from researchers. Among the many carbon [...] Read more.

The increase in carbon dioxide emissions has significantly impacted human society and the global environment. As carbon dioxide is the most abundant and cheap C1 resource, the conversion and utilization of carbon dioxide have received extensive attention from researchers. Among the many carbon dioxide conversion and utilization methods, the reverse water–gas conversion (RWGS) reaction is considered one of the most effective. This review discusses the research progress made in RWGS with various heterogeneous metal catalyst types, covering topics such as catalyst performance, thermodynamic analysis, kinetics and reaction mechanisms, and catalyst design and preparation, and suggests future research on RWGS heterogeneous catalysts. Full article

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16 pages, 2852 KiB

Open AccessArticle

Polyphenol-Enriched Pectin from Pomegranate Peel: Multi-Objective Optimization of the Eco-Friendly Extraction Process

by Celina Podetti, Mathias Riveros-Gomez, María Celia Román, Daniela Zalazar-García, María Paula Fabani, Germán Mazza and Rosa Rodríguez

Molecules 2023, 28(22), 7656; https://doi.org/10.3390/molecules28227656 - 18 Nov 2023

Cited by 4 | Viewed by 2685

Abstract

A multi-objective optimization was performed using response surface methodology to obtain a high-value-added product, pectin enriched in polyphenols, from pomegranate peel. For this purpose, a green extraction technique that combines citric acid and ultrasound was carried out considering three variables: time, pH, and [...] Read more.

A multi-objective optimization was performed using response surface methodology to obtain a high-value-added product, pectin enriched in polyphenols, from pomegranate peel. For this purpose, a green extraction technique that combines citric acid and ultrasound was carried out considering three variables: time, pH, and temperature. The extraction procedure was optimized using the Box–Behnken design, these being the most suitable conditions, with an extraction time of 34.16 min, a pH of 2.2, and a temperature of 89.87 °C. At this point, the pectin yield was 31.89%, with a total retained polyphenol content of 15.84 mg GAE/g pectin. In addition, the water activity, ash content, equivalent weight, methoxyl content, and degree of esterification were determined for the pectin obtained at the optimal point. This study demonstrates that polyphenol-enriched pectin can be obtained from pomegranate peel via an eco-friendly and efficient method, and that it presents similar properties to commercial pectin, preserving its quality and with potential use as an ingredient or food supplement with a high nutritional value. This work contributes to developing sustainable strategies to valorize pomegranate agro-industrial waste and produce high-value functional ingredients. Full article

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17 pages, 1496 KiB

Open AccessArticle

5-((3-Amidobenzyl)oxy)nicotinamides as SIRT2 Inhibitors: A Study of Constrained Analogs

by Teng Ai, Daniel J. Wilson and Liqiang Chen

Molecules 2023, 28(22), 7655; https://doi.org/10.3390/molecules28227655 - 18 Nov 2023

Cited by 3 | Viewed by 1453

Abstract

SIRT2 is a member of NAD⁺-dependent sirtuins and its inhibition has been proposed as a promising therapeutic approach for treating human diseases, including neurodegenerative diseases, cancer, and infections. Expanding SIRT2 inhibitors based on the 3-aminobenzyloxy nicotinamide core structure, we have synthesized [...] Read more.

SIRT2 is a member of NAD⁺-dependent sirtuins and its inhibition has been proposed as a promising therapeutic approach for treating human diseases, including neurodegenerative diseases, cancer, and infections. Expanding SIRT2 inhibitors based on the 3-aminobenzyloxy nicotinamide core structure, we have synthesized and evaluated constrained analogs and selected stereoisomers. Our structure-activity relationship (SAR) study has revealed that 2,3-constrained (S)-isomers possess enhanced in vitro enzymatic inhibitory activity against SIRT2 and retain excellent selectivity over SIRT1 and SIRT3, provided that a suitable ring A is used. This current study further explores SIRT2 inhibitors based on the 3-aminobenzyloxy nicotinamide scaffold and contributes to the discovery of potent, selective SIRT2 inhibitors that have been actively pursued for their potential therapeutic applications. Full article

(This article belongs to the Special Issue NAD Metabolism and Related Drug Compounds)

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12 pages, 1786 KiB

Open AccessArticle

Visible-Light-Mediated Catalyst-Free [2+2] Cycloaddition Reaction for Dihydrocyclobuta[b]naphthalene-3,8-diones Synthesis under Mild Conditions

by Hong-Bo Tan, Jia-Ying Zhou, Ying-Shan Liu, Tong Lei, Shi-Yu Wang, Shuang-Shuang Hu, Xu Zhang, Zhi-Gang Xu, Dian-Yong Tang, Zhong-Zhu Chen and Bo-Chu Wang

Molecules 2023, 28(22), 7654; https://doi.org/10.3390/molecules28227654 - 18 Nov 2023

Cited by 1 | Viewed by 1369

Abstract

A facile and efficient visible-light-mediated method for directly converting 1,4-naphthoquinones into dihydrocyclo-buta[b]naphthalene-3,8-diones (DHCBNDOs) under mild and clean conditions without using any photocatalysts is reported. This approach exhibited favorable compatibility with functional groups and afforded a series of DHCBNDOs with excellent regioselectivity [...] Read more.

A facile and efficient visible-light-mediated method for directly converting 1,4-naphthoquinones into dihydrocyclo-buta[b]naphthalene-3,8-diones (DHCBNDOs) under mild and clean conditions without using any photocatalysts is reported. This approach exhibited favorable compatibility with functional groups and afforded a series of DHCBNDOs with excellent regioselectivity and high yields. Moreover, detailed mechanism studies were carried out both experimentally and theoretically. The readily accessible, low-cost and ecofriendly nature of the developed strategy will endow it with attractive applications in organic and medicinal chemistry. Full article

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32 pages, 1093 KiB

Open AccessReview

From Nature to Innovation: The Uncharted Potential of Natural Deep Eutectic Solvents

by Luísa Schuh, Marcella Reginato, Isadora Florêncio, Leila Falcao, Luana Boron, Eliana Fortes Gris, Victor Mello and Sônia Nair Báo

Molecules 2023, 28(22), 7653; https://doi.org/10.3390/molecules28227653 - 18 Nov 2023

Cited by 7 | Viewed by 6266

Abstract

This review discusses the significance of natural deep eutectic solvents (NaDESs) as a promising green extraction technology. It employs the consolidated meta-analytic approach theory methodology, using the Web of Science and Scopus databases to analyze 2091 articles as the basis of the review. [...] Read more.

This review discusses the significance of natural deep eutectic solvents (NaDESs) as a promising green extraction technology. It employs the consolidated meta-analytic approach theory methodology, using the Web of Science and Scopus databases to analyze 2091 articles as the basis of the review. This review explores NaDESs by examining their properties, challenges, and limitations. It underscores the broad applications of NaDESs, some of which remain unexplored, with a focus on their roles as solvents and preservatives. NaDESs’ connections with nanocarriers and their use in the food, cosmetics, and pharmaceutical sectors are highlighted. This article suggests that biomimicry could inspire researchers to develop technologies that are less harmful to the human body by emulating natural processes. This approach challenges the notion that green science is inferior. This review presents numerous successful studies and applications of NaDESs, concluding that they represent a viable and promising avenue for research in the field of green chemistry. Full article

(This article belongs to the Section Green Chemistry)

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22 pages, 8163 KiB

Open AccessArticle

Halogen-Dependent Diversity and Weak Interactions in the Heterometallic Ni/Cd Complex Solids: Structural and Theoretical Investigation

by Oksana V. Nesterova, Svitlana R. Petrusenko, Brian W. Skelton and Dmytro S. Nesterov

Molecules 2023, 28(22), 7652; https://doi.org/10.3390/molecules28227652 - 18 Nov 2023

Viewed by 1025

Abstract

Three novel heterometallic Ni/Cd coordination compounds [Ni(en)₃][CdCl₄]∙3dmso (1), [Ni(en)₂(dmf)₂][CdBr₄] (2), and [Ni(en)₃]₂[CdI₄](I)₂ (3) have been synthesized through the self-assembly process [...] Read more.

Three novel heterometallic Ni/Cd coordination compounds [Ni(en)₃][CdCl₄]∙3dmso (1), [Ni(en)₂(dmf)₂][CdBr₄] (2), and [Ni(en)₃]₂[CdI₄](I)₂ (3) have been synthesized through the self-assembly process in a one-pot reaction of cadmium oxide, nickel salt (or nickel powder), NH₄X (X = Cl, Br, I), and ethylenediamine in non-aqueous solvents dmso (for 1) or dmf (for 2 and 3). Formation of the one- (1) or three-dimensional (2 and 3) hydrogen-bonded frameworks has been observed depending on the nature of the [CdX₄]²⁻ counter-anion, as well as on the nature of the solvent. The electronic structures of [Ni(en)₃]²⁺ and [Ni(en)₂(dmf)₂]²⁺ cations were studied at the DFT and CASSCF levels, including the ab initio ligand field theory (AILFT) calculations. The non-covalent intermolecular contacts between the cationic nickel and anionic cadmium blocks in the solid state were investigated by the QTAIM analysis. The mechanism of ligand substitution at the nickel center in [Ni(en)₂(dmf)₂]²⁺ was theoretically investigated at the ωB97X-D4/ma-def2-TZVP//DLPNO-CCSD(T)/ma-def2-TZVPP level. The results demonstrate that thermodynamic factors are structure-determining ones due to low energy barriers of the rotation of dmf ligands in [Ni(en)₂(dmf)₂]²⁺ (below 3 kcal mol⁻¹) and the reversible transformation of [Ni(en)₂(dmf)₂]²⁺ into [Ni(en)₃]²⁺ (below 20 kcal mol⁻¹). Full article

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20 pages, 6395 KiB

Open AccessArticle

Effect of Na versus Ca Sulfate Salts on the Hydration of Calcium Sulfoaluminate Clinker

by Pilar Padilla-Encinas, Angel Palomo and Ana Fernández-Jiménez

Molecules 2023, 28(22), 7651; https://doi.org/10.3390/molecules28227651 - 18 Nov 2023

Viewed by 1024

Abstract

This paper examined how the amount (5% or 20%) and type (CaSO₄ or Na₂SO₄) of sulphate salt affect the hydration of calcium sulphoaluminate clinker (KCSA). The mechanical behavior of the pastes was determined at 1, 3, 28, and [...] Read more.

This paper examined how the amount (5% or 20%) and type (CaSO₄ or Na₂SO₄) of sulphate salt affect the hydration of calcium sulphoaluminate clinker (KCSA). The mechanical behavior of the pastes was determined at 1, 3, 28, and 90 days, the heat flow and total heat were measured with isothermal conduction calorimetry, and the reaction products were characterized using X-ray diffraction (XRD), differential thermal analysis/thermogravimetry (DTA/TG) and scanning electron microscopy (SEM). The results obtained indicated that both the amount of sulphate salt (5% or 20%) and its type (CaSO₄ or Na₂SO₄) affect the hydration kinetics, type of reaction products formed, and development of mechanical strength. The incorporation of CaSO₄ has a positive effect on the development of the mechanical strength of KCSA. However, Na₂SO₄ can also produce adverse side effects at older ages. The presence of Na₂SO₄ increases pH values, which partly destabilizes the ettringite formed, thereby favoring carbonation and thenardite precipitation, which can cause the specimens to crack and break. Full article

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12 pages, 2453 KiB

Open AccessArticle

New Meroterpenoid Derivatives from the Pomegranate-Derived Endophytic Fungus Talaromyces purpureogenus

by Alaa Anwar, Mohamed S. Elnaggar, Ahmed M. Elissawy, Nehal Ibrahim, Attila Mándi, Tibor Kurtán, Zhen Liu, Sherweit H. El-Ahmady and Rainer Kalscheuer

Molecules 2023, 28(22), 7650; https://doi.org/10.3390/molecules28227650 - 18 Nov 2023

Cited by 3 | Viewed by 1475

Abstract

In this study, we report the isolation of two new meroterpenoids, miniolutelide D (1) and miniolutelide E (13-epi-miniolutelide C) (2), along with two meroterpenoidal analogues (3 and 4) and two phenolic compounds (5 and [...] Read more.

In this study, we report the isolation of two new meroterpenoids, miniolutelide D (1) and miniolutelide E (13-epi-miniolutelide C) (2), along with two meroterpenoidal analogues (3 and 4) and two phenolic compounds (5 and 6) from the endophytic fungus Talaromyces purpureogenus derived from Punica granatum fruits. Their structures were elucidated using extensive MS, 1D, and 2D NMR spectroscopic analyses as well as by comparing with data in the literature. The absolute configurations of 1 and 2 were determined using TDDFT-ECD calculations. Antimicrobial activity was evaluated. Compound 5 displayed significant activity against methicillin-resistant Staphylococcus aureus strain ATCC 700699 and moderate activity against S. aureus strain ATCC 29213. Full article

(This article belongs to the Special Issue Discovery of Bioactive Ingredients from Natural Products, 4th Edition)

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