Natural-like products as potential SARS-CoV-2 M<sup>pro</sup> inhibitors: <i>in-silico</i> drug discovery
Mahmoud A. A. Ibrahim, Khlood A. A. Abdeljawaad, Alaa H. M. Abdelrahman, Mohamed‐Elamir F. Hegazy
Abstract
complex stability. Drug-likeness predictions revealed the prospects of the identified NLPs as potential drug candidates. The findings are expected to provide a novel contribution to the field of COVID-19 drug discovery.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
In silicoMolecular dynamicsDocking (animal)ChemistryDrug discoveryHydrogen bondBinding affinitiesStereochemistryMolecular mechanicsAffinitiesSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)OPLSCoronavirus disease 2019 (COVID-19)Combinatorial chemistryMoleculeComputational biologyComputational chemistryBiochemistryBiologyOrganic chemistryGeneInfectious disease (medical specialty)MedicineDiseaseNursingPathologyReceptorComputational Drug Discovery MethodsSynthesis and biological activityMalaria Research and Control