The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a newly emerged coronavirus responsible for coronavirus disease 2019 (COVID-19); it become a pandemic since March 2020. To date, there have been described three lineages of SARS-CoV-2 circulating worldwide, two of them are found among Mexican population, within these, we observed three mutations of spike (S) protein located at amino acids H49Y, D614G, and T573I. To understand if these mutations could affect the structural behavior of S protein of SARS-CoV-2, as well as the binding with S protein inhibitors (cepharanthine, nelfinavir, and hydroxychloroquine), molecular dynamic simulations and molecular docking were employed. It was found that these punctual mutations affect considerably the structural behavior of the S protein compared to wild type, which also affect the binding of its inhibitors into their respective binding site. Thus, further experimental studies are needed to explore if these affectations have an impact on drug-S protein binding and its possible clinical effect.
【저자키워드】 Drug discovery, Computational biology and bioinformatics, 【초록키워드】 coronavirus disease, SARS-CoV-2, Coronavirus disease 2019, coronavirus, pandemic, Mutation, Hydroxychloroquine, S protein, molecular docking, severe acute respiratory syndrome Coronavirus, binding site, Clinical effect, Protein, Lineage, amino acids, molecular dynamic simulations, D614G, Cepharanthine, nelfinavir, molecular, respiratory, inhibitor, wild type, Protein binding, binding, Amino acid, acute respiratory syndrome, hydroxychloroquine), acute respiratory syndrome coronavirus, acute respiratory syndrome coronavirus 2, circulating, Affect, responsible, described, the S protein, 【제목키워드】 SARS-CoV-2 spike protein, mutant,