Targeting the 3CLpro and RdRp of SARS-CoV-2 with phytochemicals from medicinal plants of the Andean Region: molecular docking and molecular dynamics simulations
Francisco Mosquera-Yuqui, Nicolas Lopez-Guerra, Eduardo A. Moncayo-Palacio
Abstract
= -20.93 kcal/mol) is also a potential inhibitor of the 3CLpro. These two compounds displayed suitable pharmacological and structural properties to be drug candidates, demonstrating to be worthy of further research.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
Docking (animal)Molecular dynamicsChemistryStereochemistryBiochemistryPharmacologyBiologyComputational chemistryVeterinary medicineMedicineComputational Drug Discovery MethodsPharmacological Effects of Natural CompoundsBioactive Compounds and Antitumor Agents