Dataset Information
Potential inhibitors of the interaction between ACE2 and SARS-CoV-2 (RBD), to develop a drug.
Ontology highlight
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 ΔGbinding, the standard deviation value and the theoretical toxicity from compounds were analyzed.Key findings
20 best compounds directed to interact in ACE2 with a high probability to be safe in humans, validated by web servers of prediction of ADME and toxicity (ProTox-II and PreADMET), to difficult the interaction between ACE2 and region binding domain (RBD) of SARS-CoV-2.Significance
In this study, 20 compounds were determined by docking focused on the region of interaction between ACE2 and RBD of SARS-CoV-2 was carried out. The compounds are publicly available to validate the effect in in vitro tests.
SUBMITTER: Benitez-Cardoza CG
PROVIDER: S-EPMC7294299 | biostudies-literature | 2020 Sep
REPOSITORIES: biostudies-literature
Publications
Potential inhibitors of the interaction between ACE2 and SARS-CoV-2 (RBD), to develop a drug.
Life sciences 20200615
<h4>Aims</h4>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.<h4>Materials and methods</h4>Docking, virtual screening using almost ...[more]