Original Research

In silico studies of 2-(4-(aminomethyl)phenyl)isoindoline-1,3-dione Schiff base derivatives as potential inhibitors against main protease COVID-19 enzyme

Areej A. Al amara, Omran N. Fhid, Inass A. Sadawe, Nisreen H. Meiqal, Salah M. Bensaber, Massaud S. Maamar, Anton Hermann and Abdul M. Gbaj

Abstract

The 2019 coronavirus (COVID-19) pandemic is spreading worldwide, with a spectacular increase in death missing any effective therapeutic treatment up to now. Molecular docking is a recognized computational tool to assist in early drug discovery and development. Molecular docking analysis was carried out using 2-(4-(aminomethyl)phenyl)isoindoline-1,3-dione Schiff base conjugates with SARS-CoV-2 protease enzyme and COVID-19 main protease in apo form (6M03). The compounds with the best-normalized docking scores to protease enzyme (6LU7) were ARG3 (-8.1 kcal/mole), ARG7 (-8.1 kcal/mole) and ARG6 (-8.0 kcal/mole). The best docking ligands for the main protease in apo form (6M03) were ARG7 (-8.7 kcal/mole), ARG6 (-8.6 kcal/mole) and ARG3 (-8.4 kcal/mole). The structural similarity between these conjugates inspired us to perform in silico studies to check their possible binding interactions with essential SARS-CoV-2 proteins. These studies provide insight into the potential binding between Schiff base derivatives and SARS-CoV-2 proteins to provide an insight for finding an effective therapy. Finally, ADMET calculations were performed for the Schiff base compounds to predict their pharmacokinetic profiles.

PDF

2021-03-31
Views : 724
Downloads : 723