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In Silico Interactions of Some of the Triazole Derivatives With the Main Protease of Coronavirus Publisher



Salarrezaei E1 ; Harismah K2 ; Mirzaei M3
Authors
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Authors Affiliations
  1. 1. Student Research Committee, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran
  2. 2. Department of Chemical Engineering, Faculty of Engineering, Universitas Muhammadiyah Surakarta, Surakarta, Indonesia
  3. 3. Child Growth and Development Research Center, Research Institute for Primordial Prevention of Non-Communicable Disease, Isfahan University of Medical Sciences, Isfahan, Iran

Source: Biointerface Research in Applied Chemistry Published:2023


Abstract

This work was done to assess in silico interactions of some of the 1,2,4-triazole derivatives with the main protease (MPro) of coronavirus to approach insights into enzymatic activity inhibition. Fifteen models of triazole derivatives (T2-T16) were investigated in this work to examine such benefits of structural modifications of T1 for approaching better ligand structures. The density functional theory (DFT) calculations indicated that the derivative ligand models were in their new characteristic specifications compared with the original T1 ligand and other T ligands. One important point was that the derivatives ligands were in higher levels of activity in comparison with the original T1 affirming the benefits of employing such structural modifications. Next, the results of molecular docking simulations indicated the potential of derivative ligands for participating in efficient interactions with the MPro target of coronavirus. As a result, the ligand models were stabilized. Their interactions with the MPro of coronavirus revealed that the investigated triazole derivatives could be considered possible inhibitors of MPro of coronavirus. © 2022 by the authors.
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