Combination of QSAR, molecular docking, molecular dynamic simulation and MM-PBSA: analogues of lopinavir and favipiravir as potential drug candidates against COVID-19
Md. Oliullah Rafi, Gourab Bhattacharje, Khattab Al-Khafaji, Tuğba Taşkın‐Tok, Md Almujaddade Alfasane, Amit Kumar Das, Md. Anowar Khasru Parvez, Md. Shahedur Rahman
Abstract
. In summary, this study demonstrates a new way to identify leads for novel anti-viral drugs against COVID-19. Communicated by Ramaswamy H. Sarma.
Topics & Concepts
FavipiravirDruggabilityLopinavirDocking (animal)RNA polymeraseChemistryRNA-dependent RNA polymeraseRNAProteasePolymeraseEnzymeBiochemistryStereochemistryBiologyVirologyVirusCoronavirus disease 2019 (COVID-19)MedicineViral loadDiseaseAntiretroviral therapyGeneInfectious disease (medical specialty)PathologyNursingSARS-CoV-2 and COVID-19 ResearchComputational Drug Discovery MethodsRNA and protein synthesis mechanisms