In:
Applied Sciences, MDPI AG, Vol. 11, No. 14 ( 2021-07-07), p. 6291-
Abstract:
The main protease (Mpro) of SARS-CoV-2 is a current target for the inhibition of viral replication. Through a combined Docking and Density Functional Theory (DFT) approach, we investigated in-silico the molecular mechanism by which ebselen (IUPAC: 2-phenyl-1,2-benzoselenazol-3-one), the most famous and pharmacologically active organoselenide, inhibits Mpro. For the first time, we report on a mechanistic investigation in an enzyme for the formation of the covalent -S-Se- bond between ebselen and a key enzymatic cysteine. The results highlight the strengths and weaknesses of ebselen and provide hints for a rational drug design of bioorganic selenium-based inhibitors.
Type of Medium:
Online Resource
ISSN:
2076-3417
Language:
English
Publisher:
MDPI AG
Publication Date:
2021
detail.hit.zdb_id:
2704225-X
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