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New Trends in Synthesis and Applications of Bioorganic and Bioinorganic...
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New Trends in Synthesis and Applications of Bioorganic and Bioinorganic Molecules

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Applied Chemistry".

Deadline for manuscript submissions: closed (30 June 2022) | Viewed by 9183

Special Issue Editor

Dr. Magda H. Abdellattif

E-Mail Website
Guest Editor
Department of Chemistry, College of Sciences, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia
Interests: molecular docking; DFT; theoretical studies; ADME studies; synthesis; bioactive molecules
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Bioorganic and bioinorganic molecules are of immense importance in pharmaceutical chemistry, organic chemistry, and inorganic chemistry, especially for the drug industry. New green and sustainable methods are of significant importance in saving our environment from chemical waste. New methods of green synthesis, novel techniques in biological applications, and uses of computational studies with all these will help in modifications of the drug industry, waste removal industry, and many other uses. The collection of all of these in one issue may help and introduce a scientific value to our chemistry research.

Dr. Magda Abdellattif
Guest Editor

Manuscript Submission Information

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Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

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Keywords

  • molecular docking
  • MD
  • modeling
  • bioorganic
  • organic synthesis
  • green chemistry
  • bioinorganic molecules
  • bioorganic molecules
  • nano synthesis
  • nanotechnology
  • biocatalysis
  • pharmacological studies
  • biological studies
  • anticancer
  • antimicrobial
  • waste removal
  • analytical environmental techniques

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Further information on MDPI's Special Issue polices can be found here.

Published Papers (3 papers)

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Research

16 pages, 3740 KiB  
Article
Facile Preparation and Analytical Utility of ZnO/Date Palm Fiber Nanocomposites in Lead Removal from Environmental Water Samples
by Basma G. Alhogbi, Ohowd Ibrahim, Mohamed Abdel Salam, Mohammed S. El-Shahawi and Mohammed Aslam
Molecules 2022, 27(17), 5592; https://doi.org/10.3390/molecules27175592 - 30 Aug 2022
Cited by 4 | Viewed by 1635
Abstract
This study reports a facile approach for preparing low-cost, eco-friendly nanocomposites of ZnO nanoparticles (NPs) and date palm tree fiber (DPF) as a biomass sorbent. The hypothesis of this research work is the formation of an outstanding adsorbent based on the date palm [...] Read more.
This study reports a facile approach for preparing low-cost, eco-friendly nanocomposites of ZnO nanoparticles (NPs) and date palm tree fiber (DPF) as a biomass sorbent. The hypothesis of this research work is the formation of an outstanding adsorbent based on the date palm fiber and ZnO nanoparticles. ZnO NP/DPF nanocomposites were synthesized by mixing the synthesized ZnO NPs and DPF in different mass ratios and evaluating their efficacy in adsorbing Pb2+ from aqueous solutions. The structure and surface morphology of the developed ZnO NP/DPF nanocomposite were critically characterized by XRD, FESEM, and TEM techniques. Compared to ZnO NPs, the ZnO NP/DPF nanocomposites displayed significantly enhanced Pb2+ uptake. Pb2+ adsorption was confirmed via various isotherm and kinetic models and thermodynamics. The computed Langmuir sorption capacity (qm) was found to be 88.76 mg/g (R2 > 0.998), and the pseudo-second-order R2 > 0.999 model was most appropriate for describing Pb2+ adsorption. Impregnating the biomass with ZnO NPs enhanced the spontaneity of the process, and the value (−56.55 kJ/mol) of ΔH displayed the exothermic characteristics of Pb2+ retention. Only the loaded ZnO NP/DPF achieved the removal of a high percentage (84.92%) of Pb2+ from the environmental water sample (seawater). This finding suggests the use of ZnO NP/DPF nanocomposites for removing heavy metals from environmental water samples to purify the samples. Full article
(This article belongs to the Special Issue New Trends in Synthesis and Applications of Bioorganic and Bioinorganic Molecules)
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15 pages, 2993 KiB  
Article
Thiazolidinedione Derivatives: In Silico, In Vitro, In Vivo, Antioxidant and Anti-Diabetic Evaluation
by Manal Y. Sameeh, Manal M. Khowdiary, Hisham S. Nassar, Mahmoud M. Abdelall, Hamada H. Amer, Abdelaaty Hamed and Ahmed A. Elhenawy
Molecules 2022, 27(3), 830; https://doi.org/10.3390/molecules27030830 - 27 Jan 2022
Cited by 16 | Viewed by 3614
Abstract
This work aimed to synthesize a new antihyperglycemic thiazolidinedione based on the spectral data. The DFT\B3LYP\6-311G** level of theory was used to investigate the frontier molecular orbitals (FMOs), chemical reactivity and map the molecular electrostatic potentials (MEPs) to explain how the synthesized compounds [...] Read more.
This work aimed to synthesize a new antihyperglycemic thiazolidinedione based on the spectral data. The DFT\B3LYP\6-311G** level of theory was used to investigate the frontier molecular orbitals (FMOs), chemical reactivity and map the molecular electrostatic potentials (MEPs) to explain how the synthesized compounds interacted with the receptor. The molecular docking simulations into the active sites of PPAR-γ and α-amylase were performed. The in vitro potency of these compounds via α-amylase and radical scavenging were evaluated. The data revealed that compounds (4–6) have higher potency than the reference drugs. The anti-diabetic and anti-hyperlipidemic activities for thiazolidine-2,4-dione have been investigated in vivo using the alloxan-induced diabetic rat model along with the 30 days of treatment protocol. The investigated compounds didn’t show obvious reduction of blood glucose during pre-treatments compared to diabetic control, while after 30 days of treatments, the blood glucose level was lower than that of the diabetic control. Compounds (4–7) were able to regulate hyperlipidemia levels (cholesterol, triglyceride, high-density lipoproteins and low- and very-low-density lipoproteins) to nearly normal value at the 30th day. Full article
(This article belongs to the Special Issue New Trends in Synthesis and Applications of Bioorganic and Bioinorganic Molecules)
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22 pages, 25072 KiB  
Article
QSAR Modeling, Molecular Docking and Cytotoxic Evaluation for Novel Oxidovanadium(IV) Complexes as Colon Anticancer Agents
by Fatimah Y. Alomari, Abeer A. Sharfalddin, Magda H. Abdellattif, Doaa Domyati, Amal S. Basaleh and Mostafa A. Hussien
Molecules 2022, 27(3), 649; https://doi.org/10.3390/molecules27030649 - 19 Jan 2022
Cited by 20 | Viewed by 3138
Abstract
Four new drug-based oxidovanadium (IV) complexes were synthesized and characterized by various spectral techniques, including molar conductance, magnetic measurements, and thermogravimetric analysis. Moreover, optimal structures geometry for all syntheses was obtained by the Gaussian09 program via the DFT/B3LYP method and showed that all [...] Read more.
Four new drug-based oxidovanadium (IV) complexes were synthesized and characterized by various spectral techniques, including molar conductance, magnetic measurements, and thermogravimetric analysis. Moreover, optimal structures geometry for all syntheses was obtained by the Gaussian09 program via the DFT/B3LYP method and showed that all of the metal complexes adopted a square-pyramidal structure. The essential parameters, electrophilicity (ω) value and expression for the maximum charge that an electrophile molecule may accept (ΔNmax) showed the practical biological potency of [VO(CTZ)2] 2H2O. The complexes were also evaluated for their propensity to bind to DNA through UV–vis absorption titration. The result revealed a high binding ability of the [VO(CTZ)2] 2H2O complex with Kb = 1.40 × 10⁶ M−1. Furthermore, molecular docking was carried out to study the behavior of the VO (II) complexes towards colon cancer cell (3IG7) protein. A quantitative structure–activity relationship (QSAR) study was also implemented for the newly synthesized compounds. The results of validation indicate that the generated QSAR model possessed a high predictive power (R2 = 0.97). Within the investigated series, the [VO(CTZ)2] 2H2O complex showed the greatest potential the most selective compound comparing to the stander chemotherapy drug. Full article
(This article belongs to the Special Issue New Trends in Synthesis and Applications of Bioorganic and Bioinorganic Molecules)
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