Quantitative in silico analysis of SARS-CoV-2 S-RBD omicron mutant transmissibility.

ABSTRACT: Covid-19 variants transmissibility was quantitatively analyzed in silico to understand the reaction mechanisms and to find the reaction inhibitors. Especially, SARS-CoV-2 omicron mutant (omicron S-RBD) binding affinity with human angiotensin-converting enzyme-2 (ACE-2) was quantitatively analyzed using molecular interaction (MI) energy values (kcal^.mol^-1) between the S-RBD and ACE-2. The MI of their optimized complex structures demonstrated that omicron's MI value (749.8) was 1.4 times delta MI (538.1) and 2.7 times alfa MI (276.9). The omicron S-RBD demonstrated the most vital transmissible strength. The 14 currently proposed medical treatment compounds did not show as the inhibitors to block the omicron S-RBD and ACE-2 binding; instead, they adsorbed at the ACE-2 ac

SUBMITTER: Hanai T 

PROVIDER: S-EPMC8739820 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature