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


	Receptors in complexes with calculated and experimental ligand conformation: peroxiredoxin-5 bond with (4S,5S)-1,2-dityan-4,5-diol (A), hemoxygenase 1 with protoporphyrin IX (B), ionotropic glutamate receptor (NMDA 1) with 1-sulfonyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one (C), NO-synthase with 6-(3-fluoro-5-(3-(methylamino)prop-1-in-1-yl)phenethyl)-4-methylpyridine-2-amine (D).

Part of: Karpun Y, Fedotov S, Khilkovets A, Karpenko Y, Parchenko V, Klochkova Y, Bila Y, Lukina I, Nahorna N, Nahornyi V (2023) 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. Pharmacia 70(1): 139-153. https://doi.org/10.3897/pharmacia.70.e90783