Identification of doxorubicin as a potential therapeutic against SARS-CoV-2 (COVID-19) protease: a molecular docking and dynamics simulation studies
Qazi Mohammad Sajid Jamal, Ali Alharbi, Varish Ahmad
Abstract
values remained approximately 2.25 nm. MM-PBSA analysis of total binding energy calculation of Doxo-protease and Doxo-peptidase complexes are found to be -148.692 and -105.367 kJ/mol, respectively. Moreover, amino acid residue ASP-197 showed the lowest contribution binding energy i.e. -18.1185 kJ/mol, and amino acid residue ASP-187 showed -17.0267 kJ/mol contribution energy. Thus, significant docking interaction and stable dynamicity of Doxo-protease complex with time was suggested that Doxo could be a choice to inhibit potentially the viral proteases that could prevent the entry inside the host cell to control the COVID-19 disease. Communicated by Ramaswamy H. Sarma.
Topics & Concepts
AutoDockProteaseProtein Data Bank (RCSB PDB)Docking (animal)ChemistryProteasesPiperacillinStereochemistryEnzymeBiochemistryIn silicoBiologyMedicineGeneticsNursingPseudomonas aeruginosaBacteriaGeneComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchProtein Structure and Dynamics