Drug Designing: Open Access
Open Access
ISSN: 2169-0138
ISSN: 2169-0138
Department of Chemical Biology and Fundamental Medicine, Siberian Branch of Russian Academy of Sciences, Novosibirsk 630090, Russia
Research Article
Molecular Blocker of Native and Mutant E Protein Ion Channel of Sars-Cov-2 Virus
Author(s): Yury N Vorobjev*
Design of a drug compound that can effectively bind to the inside surface of E channel and block the diffusion of
H+/K+ ions through channel and inhibit virus replication is an important task. A set of drug candidates, derivatives
of a lead compound (diazabicyclooctane), were proposed early and its interaction with native and mutant structures
of E protein are investigated via MD simulations and binding position/energies simulations. It is shown that E
protein has in-channel and out of channel binding sites of high affinity for a set of molecular blockers. The most
probable mutants of amino acids of E channel are considered and effectiveness of in-channel binding of blocker
molecules is analyzed... View More»
DOI:
10.35248/2169-0138.22.11.205