In silico analysis of 3D-QSAR and molecular docking results to design new 1,2,4-triazoles as antibacterial agents

Drug screening is a long and costly process confronted with low productivity and challenges in using animals, which limit the discovery of new drugs, for this reason an efforts have been dedicated to develop3D-QSAR (comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA)) model and Surflex-docking study, to design new compounds. In this work CoMFA and CoMSIA models using 22 compounds in the training set gave Q2 values of 0.83 and 0.86, and r2 values of 0.91 and 0.82, respectively. The adapted alignment method with the suitable parameters resulted in reliable models. Contour maps produced by the CoMFA and CoMSIA models were employed to rationalize the key structural requirements responsible for the activity, while Surflex-docking revealed the interactions of triazole compounds with receptor; some essential features were also identified. Based on the 3D-QSAR and docking results, a set of new molecules with high predicted activities were designed. The total scoring of inactive, active and proposed compounds were compared to each other to determine the stability of ligand in recepto