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The Candidate Molecules, RBD-ACE2 Binding Inhibitors to Prevent Sars-CoV-2 Infection

M. Haluk Güven

Department of Physics, Zonguldak Bulent Ecevit University, Zonguldak, Turkey

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and

Ali Kemal Garip

Department of Physics, Zonguldak Bulent Ecevit University, Zonguldak, Turkey

E-mail Address: akemal.garip@beun.edu.tr

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https://doi.org/10.1142/S2737416522500338Cited by:0 (Source: Crossref)

Abstract

Angiotension-converting enzyme 2 (ACE2) is the host receptor of the serious-acute respiratory syndrome coronavirus 2 (Sars-CoV-2) spike protein. In this article, the interaction of ACE2 with the receptor binding domains (RBD) of Wuhan-Hu-1 and United Kingdom (UK) and South African (SA) variants is examined in silico. Their Gibbs free energies were computed using a protein binding energies prediction model. The interaction characteristics of RBDs with possible inhibitory compounds as well as a standard drug, Paxlovid, were also investigated, and Gibbs free energies were computed. Molecular modeling, molecular dynamics and molecular docking methods were employed and the results are compared and discussed.

Keywords:

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