Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (m<sup>pro</sup>): a molecular docking, molecular dynamics and structure-activity relationship studies
Vishnu Nayak Badavath, Akhil Kumar, Pralok K. Samanta, Siddhartha Maji, Anik Das, Galia Blum, Anjali Jha, Anik Sen
Abstract
for SARS-CoV-2.
Topics & Concepts
IsatinDocking (animal)ProteaseChemistryStereochemistryMolecular dynamicsComputational biologySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)EnzymeCombinatorial chemistryBiochemistryCoronavirus disease 2019 (COVID-19)BiologyComputational chemistryOrganic chemistryMedicineInfectious disease (medical specialty)NursingDiseasePathologyComputational Drug Discovery MethodsSynthesis and biological activityResearch on Leishmaniasis Studies