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


	PCA scatterplots show the displacement projections of Cα atoms along the first eigenvector and the second eigenvector at each time point for: A. 6NGJ_2.15 and 6NGJ_STD; B. 4KFQ_3.14 and 4KFQ_STD.

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