Theoretical study on inhibitability of some natural alkaloids against influenza virus hemagglutinin and SARS‐CoV‐2 main protease

ABSTRACT: Abstract Berberine (V1), lycorine (V2), hemanthamine (V3), aloperin (V4), dendrobine (V5) possess structural frameworks resembling known anti‐influenza and anti‐SARS‐CoV‐2 drugs, thus subjected for a computational screening. Their quantum properties were examined using density functional theory (DFT); the ligand‐protein inhibitability was evaluated using molecular docking simulation; physicochemical properties were obtained from QSARIS‐based analysis in reference to Lipinski's rule of five; pharmacokinetic parameters were assessed by ADMET‐based analysis. DFT calculations indicate that there are no abnormal bonding constraints observed; NBO analysis suggests all possessing favorable electric configurations for intermolecular inhibition. Regarding ligand‐2VIU, the order for static inhibitab

SUBMITTER: Bui T 

PROVIDER: S-EPMC9347417 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature