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[1]
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Impact of alkyl chain length in the design of N-aminorhodanine-based corrosion inhibitor: a combined density functional theory and molecular dynamics simulation approach
Theoretical Chemistry Accounts,
2026
DOI:10.1007/s00214-025-03261-x
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[2]
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New Trisubstituted s‐Triazine Derivatives: Synthesis, Characterization, DNA Binding Studies, and Computational Insights
ChemistrySelect,
2025
DOI:10.1002/slct.202501774
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[3]
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Synthesis and crystallographic investigation of dicobalt tetrahedrane complexes ligated by 2-butyne-1,4-diol. In silico evaluation of their efficiency as anticancer metallodrugs
Journal of Molecular Structure,
2025
DOI:10.1016/j.molstruc.2024.140108
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[4]
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Assessment of Cytotoxic Potentials of Isoindole-Derived Compounds with Epoxy Alcohol Functionalities on Different Cancer Cell Lines and Molecular Docking Analysis
Russian Journal of Bioorganic Chemistry,
2025
DOI:10.1134/S1068162024606657
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[5]
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Secondary Metabolites and Biotherapeutics
2024
DOI:10.1016/B978-0-443-16158-2.00011-2
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[6]
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Discovery of in silico pharmacokinetic characteristics, drug-likeness, computational and experimental pKa values of selected unnatural fatty acid derivatives
Phosphorus, Sulfur, and Silicon and the Related Elements,
2024
DOI:10.1080/10426507.2024.2396442
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[7]
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Bioactivity, molecular docking and anticancer behavior of pyrrolidine based Pt(II) complexes: Their kinetics, DNA and BSA binding study by spectroscopic methods
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,
2023
DOI:10.1016/j.saa.2022.122059
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[8]
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In Silico Drug Design and Analysis of Dual Amyloid-Beta and Tau Protein-Aggregation Inhibitors for Alzheimer’s Disease Treatment
Molecules,
2023
DOI:10.3390/molecules28031388
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[9]
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DFT calculations, molecular docking, in vitro antimicrobial and antidiabetic studies of green synthesized Schiff bases: as Covid-19 inhibitor
Journal of Biomolecular Structure and Dynamics,
2023
DOI:10.1080/07391102.2023.2175039
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[10]
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An insilico approach to investigate the possible prostate cancer protective role of peoniflorin
Materials Today: Proceedings,
2023
DOI:10.1016/j.matpr.2023.12.011
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[11]
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Investigation of the corrosion inhibition potentials of some 2-(4-(substituted)arylidene)-1H-indene-1,3-dione derivatives: density functional theory and molecular dynamics simulation
Beni-Suef University Journal of Basic and Applied Sciences,
2022
DOI:10.1186/s43088-022-00313-0
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[12]
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Supramolecular ultra-short carboxybenzyl-protected dehydropeptide-based hydrogels for drug delivery
Materials Science and Engineering: C,
2021
DOI:10.1016/j.msec.2021.111869
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