MOLECULAR DOCKING AND IN-SILICO ADMET ANALYSIS OF POTENTIAL ANTIVIRAL COMPOUNDS FROM Calophyllum inophyllum L. AND Selaginella bryopteris L. AGAINST COVID-19 MAIN PROTEASE

Abstract

The SARS-COV-2 produced the severe acute respiratory disorders;(Coronavirus 2019[COVID -19] which is responsible for the global pandemic. Despite extensive research, there are still no specific drugs or vaccines to combat SARS-COV-2 infection. Amentoflavone compounds and its four derivatives (Isochamaejasmin ,Sikokianin B, Wikstaiwanone B ,Wikstaiwanone A ) were selected from Calophyllum inophyllum and Selaginella bryopteris. Five plant based anti viral compounds have been selected to examine the inhibitory profiles Via Molecular docking and ADMET analysis by using iGEMDCK Software and ADMETlab2.0 Respectively, for the evaluation against Covid-19 Main protease. This study results have shown very good interaction of plant compounds against the drug targets and H bonds have also formed to enhance the binding complex stability. Among the five compounds, higher binding value compounds have rejected, these compounds are not acceptable for Lipinski’s rule of five, therefore there are risk factors for the intake of these antiviral compounds.From this is study we can conclude that these compounds cannot be consumed. Keywords: COVID-19; SARS-COV-2; Main Protease; Molecular Docking; Selaginella bryopteris ; Calophyllum inophyllum , iGEMDOCK,ADMETlab 2.0.