Discovery of anti-MERS-CoV small covalent inhibitors through pharmacophore modeling, covalent docking and molecular dynamics simulation
Mubarak A. Alamri, Muhammad Tahir ul Qamar, Obaid Afzal, Alhumaidi B. Alabbas, Yassine Riadi, Safar M. Alqahtani
Topics & Concepts
PharmacophoreCovalent bondChemistryVirtual screeningDocking (animal)In silicoMiddle East respiratory syndrome coronavirusCombinatorial chemistryMolecular dynamicsSmall moleculeStereochemistryBiochemistryCoronavirus disease 2019 (COVID-19)Computational chemistryOrganic chemistryMedicineInfectious disease (medical specialty)DiseasePathologyNursingGeneComputational Drug Discovery MethodsClick Chemistry and ApplicationsSynthesis and biological activity