Potential inhibitors of the interaction between ACE2 and SARS-CoV-2 (RBD), to develop a drug.

ABSTRACT:

Aims

The COVID-19 disease caused by the SARS-CoV-2 has become a pandemic and there are no effective treatments that reduce the contagion. It is urgent to propose new treatment options, which are more effective in the interaction between viruses and cells. In this study was to develop a search for new pharmacological compounds against the angiotensin-converting enzyme 2 (ACE2), to inhibit the interaction with SARS-CoV-2.

Materials and methods

Docking, virtual screening using almost 500,000 compounds directed to interact in the region between the residues (Gln24, Asp30, His34, Tyr41, Gln42, Met82, Lys353, and Arg357) in ACE2. The average of ΔG_binding, the standard deviation value and the theoretical toxicity from compounds were analyzed.

Key findings

20 best

SUBMITTER: Benitez-Cardoza CG 

PROVIDER: S-EPMC7294299 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature