Fragment tailoring strategy to design novel chemical entities as potential binders of novel corona virus main protease
Chinmayee Choudhury
Abstract
binding pockets showed good synthetic feasibility and returned no exact match when searched against chemical databases. Considering their interactions, binding efficiencies and novel chemotypes, they can be further evaluated as potential starting points for SARS-CoV-2 drug discovery.
Topics & Concepts
ChemistryProteaseMoleculeBinding affinitiesBinding siteAffinitiesDocking (animal)Small moleculeStereochemistryCombinatorial chemistrySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Computational biologyViral replicationCoronavirus disease 2019 (COVID-19)VirusEnzymeBiochemistryVirologyBiologyReceptorInfectious disease (medical specialty)PathologyNursingOrganic chemistryMedicineDiseaseComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchSynthesis and biological activity