Screening Malaria-box compounds to identify potential inhibitors against SARS-CoV-2 Mpro, using molecular docking and dynamics simulation studies
Shahzaib Ahamad, Kanipakam Hema, Shweta Birla, Md Shaukat Ali, Dinesh Gupta
Topics & Concepts
Virtual screeningDocking (animal)Molecular dynamicsChemistryProteaseComputational biologyBinding affinitiesStereochemistryDrug discoveryEnzymeBiochemistryBiologyComputational chemistryMedicineReceptorNursingComputational Drug Discovery MethodsProtein Structure and DynamicsMalaria Research and Control