Identification of LASSBio-1945 as an inhibitor of SARS-CoV-2 main protease (M<sup>PRO</sup>) through <i>in silico</i> screening supported by molecular docking and a fragment-based pharmacophore model
Lucas Silva Franco, Rodolfo do Couto Maia, Eliezer J. Barreiro
Abstract
A SARS-CoV-2 main protease (M<sup>PRO</sup>) inhibitor was discovered employing molecular docking and a fragment-based pharmacophore model as virtual screening strategies.
Topics & Concepts
PharmacophoreIn silicoFragment (logic)Computational biologyIdentification (biology)Docking (animal)ChemistryProtease inhibitor (pharmacology)Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)StereochemistryVirologyCoronavirus disease 2019 (COVID-19)BiologyBiochemistryComputer scienceMedicineVirusGeneAlgorithmNursingBotanyAntiretroviral therapyDiseasePathologyInfectious disease (medical specialty)Viral loadComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchMosquito-borne diseases and control