In silico and in vitro prediction of new synthesized N-heterocyclic compounds as anti-SARS-CoV-2.

ABSTRACT: Computer-aided drug design has been employed to get the medicinal effects against Corona virus from different pyridine derivatives after synthesizing the new compounds. Additionally, various computational studies are also employed between the newly prepared pyridine derivatives and three controls against three proteins (6Y2E, 6M71 and 6M3M). Different methods were employed to synthesize new pyridine derivatives according to the literature using different reaction mediums. MTT was performed for cytotoxicity study and IC₅₀ for inhibitory concentration. Additionally, in-silico studies including DFT, molecular docking, molecular dynamics, MMPBSA, ADME, pharmacokinetics and Lipinski rules were evaluated. The chemical structures of all new compounds were elucidated based on spectrosco

SUBMITTER: Hashem HE 

PROVIDER: S-EPMC10784557 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature