Affiliation:
1. Department of Physics, Zonguldak Bulent Ecevit University, Zonguldak, Turkey
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.
Funder
Zonguldak Bülent Ecevit University Scientific Research
Publisher
World Scientific Pub Co Pte Ltd
Subject
Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications