TABLE 2.

Drug repurposing studies and computational DR for coronavirus disease (COVID‐19), drug discovery, and various diseases

Drug(s)/name	Screening technique	Target protein	No. of drugs	Data Bank	Refs.
Carfilzomib, Eravacycline, Valrubicin, Lopinavir, and Elbasvir	Docking	Mpro	2201	DrugBank	Wang (2020)
Paritaprevir, Simeprevir, Ledipasvir, Glycyrrhizic acid, TMC‐310911	Docking	3CLpro, PLpro, cleavage site, HR1 and RBD	2471	Protein data bank Drugbank	Mahdian et al. (2020)
Binifibrate, bamifylline, rilmazafon, afatinib, ezetimibe, macimorelin, and acetate	E‐pharmacophore based virtual screening, structure based virtual screening	3CLpro	4600	SuperDRUG2 database	Arun et al. (2021)
Sovaprevir, Danoprevir, Samatasvir, Ritonavir, Rebamipide, Zabofloxacin, Pralatrexate, …	Docking	Mpro, PLpro, and the S‐protein	11,552	Protein data bank Drugbank, ChEMBL DrugCentral database of approved drugs, Selleck Chemicals library	Cavasotto and Di Filippo (2021)
Melatonin, Mercaptopurine, Sirolimus	Network‐based	Membrane (M), spike (S), nucleocapsid (N) proteins envelope (E), and Replicase complex (ORF1ab) nucleocapsid proteins	2000	DrugBank Database (TTD), PharmGKB, ChEMBL, BindingDB89, and IUPHAR/BPS Guide Pharmacology	Zhou et al. (2020)
Penciclovir, Ribavirin, and Zanamivir	Docking	Spike protein, isolate spike protein RBD, NSP 10, NSP 16, main protease, and RdRp polymerase	48	FDA and SUS databanks	Grahl et al. (2021)

Drug(s)/Name	Computation	Target protein	No. of drugs	Data Bank	Refs.
Paromomycin Phensuximide Magnesium ascorbate Tizanidine Cefotiam Voriconazole, Tobramycin Kanamycin,	Docking	Mpro	1490	UniProt Drugbank	Sencanski et al. (2020)
Lopinavir, Asunaprevir, Indinavir, Ritonavir, Remdesivir, Methisazone Paritaprevir	Docking	Protease inhibitor Inhibits viral DNA polymerase Protease inhibitor HIV protease inhibitor Viral RNA polymerase Inhibits mRNA and protein synthesis Inhibitor of the nonstructural protein 3‐4A (NS3/4A) serine protease	61	PubChem database Protein Data Bank (http:// www.rscb.org)	Shah et al. (2020)
Talampicillin, Lurasidone, Rubitecan and Loprazolam Talampicillin, Lurasidone, ZINC000015988935, ZINC000103558522 (drug‐like molecules)	Docking	Mpro and TMPRSS2 enzymes	4500 30,000 (drug‐like molecules)	ChEMBL, DrugBank and Selleckchem ZINC15 database	Elmezayen et al. (2020)
Darunavir, Nelfinavir and Saquinavir	(MOE) Docking Molecular Operating Environment	Mpro	>2000	drugbank.ca	Farag et al. (2020)
Remdesivir, Saquinavir and Darunavir Small molecules: flavone and coumarin derivatives	(MOE) Docking Molecular dynamics simulation	3CLpro	16	in‐house database RCSB Protein Data Bank	Khan et al. (2020)
Ritonavir	Docking Molecular dynamics simulation	Mpro	18	Drug Bank	Ibrahim et al. (2021)
Paritaprevir, Semeprevir, Grazoprevir Velpatasvir	Docking Supervised machine learning	Spike protein, nucleocapsid protein, and 2′‐o‐ribose methyltransferase	1577	ZINC database	Kadioglu et al. (2020)