An in silico investigation of 1,2,4-triazole derivatives as potential antioxidant agents using molecular docking, MD simulations, MM-PBSA free energy calculations and ADME predictions

Yevhen Karpun; Sergiy Fedotov; Anastasiia Khilkovets; Yuriy Karpenko; Volodymyr Parchenko; Yana Klochkova; Yuliia Bila; Iryna Lukina; Natalia Nahorna; Volodymyr Nahornyi

doi:10.3897/pharmacia.70.e90783

Research Article

Pharmacia 70(1): 139-153
https://doi.org/10.3897/pharmacia.70.e90783 (21 Feb 2023)

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Оптимізація способів одержання 4-((5-децилтіо)-4-метил-4н-1,2,4-триазол-3-іл)метил) морфоліну. Ukrainian Journal of Military Medicine 4: 95.

DOI: 10.46847/ujmm.2023.4(4)-095

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Synthesis and characterization of a zinc-triazole coordination complex with potent antimicrobial and anticancer properties. Journal of Molecular Structure 1321: 139978.

DOI: 10.1016/j.molstruc.2024.139978

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DOI: 10.1038/s41598-024-58485-x

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The Jarzynski binding free energy can effectively rank ligand-protein affinities in inadequate samplings. Chemical Physics Letters 840: 141145.

DOI: 10.1016/j.cplett.2024.141145

Yu. V. Karpenko, O. I. Panasenko, P. S. Syrota (2023)
Синтез та антибактеріальна активність в ряду нових s похідних (1,2,4-триазол-3(2h)-іл)метил)тіопіримідинів. Ukrainian Journal of Military Medicine 4: 120.

DOI: 10.46847/ujmm.2023.4(4)-120

А. С. Гоцуля, Т. С. Трофімова (2024)
Synthesis and biological potential of S-derivatives of 7'-((3-mercapto-4-methyl-1,2,4-triazol-5-yl)-methyl)-3-methylxanthine. Farmatsevtychnyi zhurnal : 44.

DOI: 10.32352/0367-3057.1.24.05

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Synthesis, characterization, molecular docking studies of new alkyl derivatives of 5-(2-bromo-4-fluorophenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol. Česká a slovenská farmacie 72: 190.

DOI: 10.36290/csf.2023.004

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Virtual screening, pharmacokinetics & MD simulation study of active phytoconstituents of Ficus Carica Linn. against PPAR-γ in diabetes mellitus . Journal of Biomolecular Structure and Dynamics : 1.

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