Estimation of drug-likeness properties of GC-MS separated bioactive compounds in rare medicinal Pleione maculata using molecular docking technique and SwissADME in silico tools.

ABSTRACT: The main aim of the paper was to determine bioactive compounds in Pleione maculata extracts using gas chromatographic technique and to investigate their drug-likeness potential using molecular docking algorithm and ADME studies on the recent intractable disease, for example, SARS-CoV-2. Pleione maculata sample was prepared for GC-MS analysis. The peak components were identified based on the NIST Library. Molecular docking was performed using PatchDock, and energy refinement was carried out using the FireDock algorithm followed by drug-likeness analysis using the SwissADME tool. The mass spectrum revealed various pharmacologically important compounds and novel compounds 8-oxatetracyclo{5.2.1.1(2,6). 1(4,10)}dodecane, 7-tert-butyl-1,9,9-trimeth, docosane, 2,4-dimethyl, kryptoge

SUBMITTER: Sympli HD 

PROVIDER: S-EPMC7903411 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature