<i>In silico</i> modeling for quick prediction of inhibitory activity against 3CL<sup>pro</sup> enzyme in SARS CoV diseases
Priyanka De, Sagar S. Bhayye, Vinay Kumar, Kunal Roy
Abstract
inhibitors to study their structural requirements for their inhibitory activity. Further, molecular docking studies were carried out which helped in the justification of the QSAR findings. Moreover, molecular dynamics simulation study was performed for selected compounds to check the stability of interactions as suggested by the docking analysis. The current QSAR model was further used in the prediction and screening of large databases within a short time.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
Quantitative structure–activity relationshipIn silicoDocking (animal)Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)CoronavirusDrugDrug discoveryCoronavirus disease 2019 (COVID-19)ProteaseComputational biologyPharmacologyBiologyEnzymeMedicineBioinformaticsBiochemistryInfectious disease (medical specialty)Veterinary medicineDiseaseGenePathologyComputational Drug Discovery MethodsSynthesis and biological activitythermodynamics and calorimetric analyses