Enumeration of olive derived lignan, pinoresinol for activity against recent Omicron variant spike protein for structure-based drug design, DFT, molecular dynamics simulations, and MMGBSA studies

This study focuses on virtual screening, docking, and molecular dynamic analysis; we aimed to identify therapeutic candidates for the SARS-CoV-2 variant Omicron based on their ability to inhibit non-structural proteins. We investigate the prediction of the properties of a substantial database of drug molecules obtained from the OliveNet™ database. Compounds that did not exhibit adequate gastrointestinal absorption and failed the Lipinski test are not considered for further research. The filtered compounds were coupled with our primary target, SARS-CoV-2 Omicron spike protein. We focused on SARS-CoV-2 Omicron spike protein and filtering potent olive compounds. Pinoresinol, the most likely candidate, is bound best (- 8.5 kcal/mol). Pinoresinol's strong interaction with the active site made the complex's dynamic structure more resilient. MD simulations explain the protein-ligand complex's stability and function. Pinoresinol may be a promising SARS-CoV-2 Omicron spike protein receptor lead drug, and additional research may assist the scientific community.PMID:38030871 | DOI:10.1007/s13353-023-00802-7

Source: J Appl Genet - November 29, 2023 Category: Genetics & Stem Cells Authors: Samia S Alkhalil Shoruq E Alosaimi Manal E Alosaimi Zuhair M Mohammedsaleh Waleed Al Abdulmonem Abdullah Saleh Alkhamiss Ruqaih S Alghsham Abdullah S M Aljohani Abdullah F Shater Fayez M Saleh Hailah M Almohaimeed Mona H Soliman Source Type: research