Koboquinone A and B, New Metabolites of Kobophenol A in Rats.

Abstract

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Kobophenol A Inhibits Binding of Host ACE2 Receptor with Spike RBD Domain of SARS-CoV-2, a Lead Compound for Blocking COVID-19

“…These in silico predicted interactions inhibit the binding of the SARS-CoV-2 spike protein with host ACE2, presumably by destabilizing the complex formation. Additionally, three metabolites (M1, M2, and M3) 26 , 27 of Kobophenol A were also found to bind at the ACE2/spike interface and ACE2 hydrophobic pocket with relatively high favorable docking energies in comparison to the other natural compounds in the library ( Table 1 ). The docking results suggest that Kobophenol A should be the top target for carrying out further in vitro studies targeting the ACE2/spike RBD binding domains.…”

“… 27 Kobophenol A metabolites [koboquinone A (M1), koboquinone B (M2), and koboquinone C (M3)] ( Scheme 1 ) were isolated from rats feces after oral administration. The three metabolites M1, M2, and M3 26 , 27 were considered as part of the in silico studies and were found to bind well with good docking energies of −9.73, −10.48, and −10.27 kcal/mol, respectively.…”