Dual inhibitors of SARS-CoV-2 proteases: pharmacophore and molecular dynamics based drug repositioning and phytochemical leads
Kartik Mitra, Prasanth Ghanta, Sushank Acharya, Gayathri Chakrapani, Basavaraju Ramaiah, Mukesh Doble
Abstract
, beyond which the ligands are likely to make high-affinity interaction with the loop and suffer unstable binding as observed in the case of lopinavir. Similarly, the total polar surface area of the ligands were found to be negatively correlated with their binding affinity with PLp.
Topics & Concepts
PharmacophorePhytochemicalProteasesSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)DrugChemistryMolecular dynamicsDrug repositioningCoronavirus disease 2019 (COVID-19)Computational biologyStereochemistryBiologyPharmacologyMedicineBiochemistryEnzymeComputational chemistryPathologyDiseaseInfectious disease (medical specialty)Pharmacological Effects of Natural CompoundsComputational Drug Discovery MethodsBioactive Compounds and Antitumor Agents