A novel screening strategy of anti-SARS-CoV-2 drugs via blocking interaction between Spike RBD and ACE2.

ABSTRACT: Corona virus disease 2019 has spread worldwide, and appropriate drug design and screening activities are required to overcome the associated pandemic. Using computational simulation, blockade mechanism of SARS-CoV-2 spike receptor binding domain (S RBD) and human angiotensin converting enzyme 2 (hACE2) was clarified based on interactions between RBD and hesperidin. Interactions between anti-SARS-CoV-2 drugs and therapy were investigated based on the binding energy and druggability of the compounds, and they exhibited negative correlations; the compounds were classified into eight common types of structures with highest activity. An anti-SARS-CoV-2 drug screening strategy based on blocking S RBD/hACE2 binding was established according to the first key change (interactions between hesperidin

SUBMITTER: Wang X 

PROVIDER: S-EPMC7832953 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature