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.
Published Date: 2022-04-26; Received Date: 2022-03-25