Natural derivatives with dual binding potential against SARS-CoV-2 main protease and human ACE2 possess low oral bioavailability: a brief computational analysis
Priyanka Sharma, Asifkhan Shanavas
Abstract
) and human ACE2 receptor with MM-GBSA energies up to -74.0 Kcal/mol and -79.5 Kcal/mol, respectively. However, their Abbott bioavailability score (ABS) of 0.11 or 0.17 predicts poor oral bioavailability. This study could trigger interest to engineer potential natural products in managing present or future pandemics.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
BioavailabilityDrugPharmacologyIn silicoChemistryDrug discoveryProteaseBiochemistryBiologyEnzymeGeneComputational Drug Discovery MethodsDiverse Scientific Research StudiesPharmacological Effects of Natural Compounds