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


	Analysis of principal components. Plots of eigenvalues with respect to the first 40 eigenvectors of the complex: A. synthase with compound 2.15 and reference ligand; 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