MOLECULAR DOCKING STUDY OF SOME SARS CORONA VIRUS PAPAIN LIKE PROTEASE INHIBITORS

Abstract

Abstract
SARS-CoV-2 PLPro is considered as an important potential target for anti-SAR-CoV-2 drug discovery due to its crucial roles in viral spread. In this study, molecular docking was conducted to compute the scoring function and research protein-ligand interaction of (5-amino-2-methyl-N-(1-(naphthalen-1-yl)ethyl) benzamide, (M1), 2-methyl-4(methylamino)methyl)-N-(1-(naphthalen-1-
yl)ethyl)benzamide, (M2), N-(benzo[d][1,3]dioxol-5-ylmethyl)-1-(1-(naphthalen-1-
yl)ethyl)piperidine-4-carboxamide, M3), and their derivatives with SARS-Cov2 main protease using Pyrex. The docking result shows that (2-hydroxy-N-(hydroxyl (naphthalen-1-yl)methyl)-4-((hydroxyamino)methyl)benzamide), (M1c), derivative of (5-amino-2-methyl-N-(1-(naphthalen-1-yl)ethyl)benzamide), (M1), has the lowest binding energy with binding score of (-20.411kcal/mol). This show that the compound is very stable and maintains its firm position within the binding pocket of 5Y3Q receptor, indicating that the complex is stable under the varying
conditions, thus can be used as inhibitor of SARS Cov2 PLpro.