Identification of 4-acrylamido-<i>N</i>-(pyridazin-3-yl)benzamide as anti-COVID-19 compound: a DFTB, molecular docking, and molecular dynamics study
Nayim Sepay, Sukanya Chakrabarti, Mohd Afzal, Abdullah Alarifi, Dasarath Mal
Abstract
An anti COVID-19 molecule have been identified from the ZINC-15 database with the help of molecular docking, DFTB, and molecular dynamics method.
Topics & Concepts
BenzamideCoronavirus disease 2019 (COVID-19)Molecular dynamicsDocking (animal)ChemistryIdentification (biology)Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Computational chemistryStereochemistryBiologyMedicineBotanyInfectious disease (medical specialty)NursingPathologyDiseaseComputational Drug Discovery MethodsSynthesis and biological activityPhenothiazines and Benzothiazines Synthesis and Activities