Open AccessPotential Exploration of Recent FDA-Approved Anticancer Drugs Against Models of SARS-CoV-2’s Main Protease and Spike Glycoprotein: A Computational Study
Author(s) -
Shazia Parveen,
Rua B. Alnoman
Publication year - 2020
Publication title -
biointerface research in applied chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.216
H-Index - 11
ISSN - 2069-5837
DOI - 10.33263/briac113.1005910073
Subject(s) - in silico , docking (animal) , pharmacology , protein data bank (rcsb pdb) , drug , computational biology , approved drug , covid-19 , drug development , pharmacokinetics , physiologically based pharmacokinetic modelling , drug discovery , protease , medicine , chemistry , infectious disease (medical specialty) , bioinformatics , biology , disease , biochemistry , enzyme , pathology , gene , nursing
COVID-19 has become a worldwide risk to the healthcare system of practically every nation of the world, which originated from Wuhan, China. To date, no specific drugs are available to treat this disease. The exact source of the SARS-CoV-2 is yet unknown, although the early cases are associated with the Seafood market in Huanan, South China. This manuscript reports the in silico molecular modeling of recent FDA-approved anticancer drugs (Capmatinib, Pemigatinib, Selpercatinib, and Tucatinib) for their inhibitory action against COVID-19 targets. The selected anticancer drugs are docked on SARS-CoV-2 main protease (PDB ID: 6LU7) and SARS-CoV-2 spike glycoprotein (PDB ID: 6M0J) to ascertain the binding ability of these drugs. ADMET parameters of the drugs are assessed, and in addition, DFT calculations are done to investigate the pharmacokinetics, thermal parameters, dipole moments, and chemical reactivity descriptors. The docking energies (ΔG) and the interacting amino acid residues are discussed. Promising molecular docking conclusions have been accomplished, which demonstrated the potential of selected anticancer drugs for plausible drug development to fight COVID-19. Further optimizations with the drug may support the much-needed rapid response to mitigate the pandemic.