Docking and QSAR of Aminothioureas at the SARS-CoV-2 S-Protein-Human ACE2 Receptor Interface.

ABSTRACT: Docking of over 160 aminothiourea derivatives at the SARS-CoV-2 S-protein-human ACE2 receptor interface, whose structure became available recently, has been evaluated for its complex stabilizing potency and subsequently subjected to quantitative structure-activity relationship (QSAR) analysis. The structural variety of the studied compounds, that include 3 different forms of the N-N-C(S)-N skeleton and combinations of 13 different substituents alongside the extensive length of the interface, resulted in the failure of the QSAR analysis, since different molecules were binding to different parts of the interface. Subsequently, absorption, distribution, metabolism, and excretion (ADME) analysis on all studied compounds, followed by a toxicity analysis using statistical models for selected com

SUBMITTER: Plonka W 

PROVIDER: S-EPMC7656307 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature