Synthesis and in Silico Investigation of Organoselenium-Clubbed Schiff Bases as Potential M^pro Inhibitors for the SARS-CoV-2 Replication.

ABSTRACT: Since the first report of the organoselenium compound, ebselen, as a potent inhibitor of the SARS-CoV-2 M^pro main protease by Z. Jin et al. (Nature, 2020), different OSe analogs have been developed and evaluated for their anti-COVID-19 activities. Herein, organoselenium-clubbed Schiff bases were synthesized in good yields (up to 87%) and characterized using different spectroscopic techniques. Their geometries were studied by DFT using the B3LYP/6-311 (d, p) approach. Ten FDA-approved drugs targeting COVID-19 were used as model pharmacophores to interpret the binding requirements of COVID-19 inhibitors. The antiviral efficiency of the novel organoselenium compounds was assessed by molecular docking against the 6LU7 protein to investigate their possible interactions. Our results s

SUBMITTER: Shaaban S 

PROVIDER: S-EPMC10141725 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature