Potential exploration of recent FDA-approved anticancer drugs against models of SARS-CoV-2’s main protease and spike glycoprotein: A computational study

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 © 2020 by the authors