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Table 2

From: A review on in silico virtual screening methods in COVID-19 using anticancer drugs and other natural/chemical inhibitors

Table 2. Mechanism of action for the available compound and their COVID-19-related targets

Compound	Binding affinity (kcal/mol)	Target	Mechanism of action	Ref.
ATV	WT-ATV –20.05 DLT-ATV –15.88 LMB-ATV –17.58	S-protein WT, delta, and lambda variant	Potent inhibitors targeting RBD of the S-protein	[45]
PRZ	WT-PRZ –17.81 DLT-PRZ –19.52	S-protein WT and delta variant	Potent inhibitors targeting RBD of the S-protein	[45]
14 Herbal isolates 10 Approved drugs	Below –8.10	S-protein	Inhibit the SARS-CoV-2 S-protein	[46]
28 Bioactive compounds	Below –5.60	Mpro or 3CLpro	Anti-SARS-CoV-2 activity	[47]
Saquinavir	–74.41	3CLpro	Inhibitors against the SARS-CoV-2	[48]
TCM5280805	–29.49	3CLpro	Inhibitors against the SARS-CoV-2	[48]
Binifibrate	–69.04	Mpro	Bind strongly to the enzyme active site and hence they can be repurposed against SARS-CoV-2	[49]
Bamifylline	–63.19	Mpro		[49]
Simeprevir	–10.30	Mpro	Anti-SARS-CoV-2 activity	[50]
Ergotamine	–9.80
Bromocriptine	–9.60
Boceprevir	–13.60	Mpro	Inhibitors against the SARS-CoV-2	[2]
Epirubicin	–11.40
Nelfinavir	–13.40
Rutin	–14.90
X77 “control”	–17.00
Beclabuvir	–10.40	Mpro	Inhibit the replication of the virus	[75]
Nilotinib	–9.90
Tirilazad	–9.60
Trametinib	–9.50
Glecaprevir	–9.40
Hydroxychloroquine	Between –4.40 and –8.80	Multiple Mpros of SARS-CoV-2	Demonstrate efficacy against SARS-CoV-2	[52]
Chloroquine
Remdesivir
Lopinavir
Ritonavir
Umifenovir
Favipiravir
Epclusa (velpatasvir/sofosbuvir)	Between –9.00 and –10.10	Mpro	Very effective inhibitory actions on viral enzymes	[53]
Harvoni (ledipasvir/sofosbuvir)	Between –9.00 and –10.10	Mpro	Very effective inhibitory actions on viral enzymes	[53]
9 compounds	Between –6.05 and –11.23	S-protein (S-RBD)	Anti-SARS-CoV-2 activity	[54]
9 compounds	Between –6.05 and –11.23	ACE2	Anti-SARS-CoV-2 activity	[54]
Bedaquiline	-	Mpro	Inhibitors against the SARS-CoV-2	[76]
Glibenclamide
Miconazole
7 Drugs	-	Mpro	Inhibitors against the SARS-CoV-2	[55]
Vaborbactam	Below –5.40	Mpro	Anti-SARS-CoV-2 activity	[56]
Cimetidine
Ixazomib
Scopolamine
Bicalutamide
Riociguat
9 Nucleoside triphosphate analogs	Below –8.70	RdRp	Anti-viral activity	[57]
Ibrutinib and zanubrutinib	Below –7.00	S-protein (S-RBD)	Inhibitors against the SARS-CoV-2	[58]
		Mpro
		RdRp
		ACE2
		BTK
		TMPRSS2
		PLpro
9 Currently approved molecules daunorubicin	Between –0.50 and –138.80	Mpro	Potential inhibitors of SARS-CoV-2.	[59]
Oxytetracycline	–9.30	3CLpro	Inhibitors against the SARS-CoV-2	[60]
Bemcentinib	–78.46	PLpro 3CLpro	Inhibitors against the SARS-CoV-2	[63]
Clofazimine	–165.60
Abivertinib	–301.37
Dasabuvir	–166.16
MFCD00832476	–158.66
Leuconicine F	–224.32
Indinavir	Between –26.27 and –69.23	MPPs, spike ecto-domain, spike RBD, Nsp9 RNA binding protein, and HR2 domain	Fight SARS-CoV-2 infection	[64]
Sorivudine
Cidofovir
Darunavir
Ledipasvir	Below –10.00	ACE2	Anti-SARS-CoV-2 activity	[30]
Estradiol benzoate		CD147
Vancomycin		RdRp
Paritaprevir and vancomycin		ACE2 and RdRp
Lividomycin	–2,145.79	ACE2	Potential ACE2 inhibitors	[65]
Burixafor	–2,108.82
Quisinostat	–1,998.77
Fluprofylline	–1,785.00
Pemetrexed	–1,602.58
Spirofylline	–1,541.73
Edotecarin	–1,312.19
Diniprofylline	–1,292.42
10 Molecules	Below –4.32	S1-RBD and the ACE2 receptor	Inhibitors of S-protein S1 domain and ACE2 interaction	[10]
Ribavirin	- (Relative docking Score below 2.80)	Mpro	Inhibitors of Mpro	[20]
Telbivudine
Vitamin B12
Nicotinamide
Apixaban	-	Mpro	Anti-SARS-CoV-2 activity	[66]
Lapatinib	Approximately –30.00	3CLpro	Inhibit SARS-CoV-2 3CLpro	[67]
16 Potent inhibitors	Below –5.30	Mpro	Inhibitors of Mpro	[33]
Omipalisib/remdesivir	-	RdRp	Inhibitors against the SARS-CoV-2	[16]
Tipifarnib/omipalisib
Tipifarnib/remdesivi
Saquinavir	Below –6.00	Mpro	Inhibitors against the SARS-CoV-2	[70]
Beclabuvir	Below –6.00	Mpro	Inhibitors against the SARS-CoV-2	[70]
Diammonium Glycyrrhizinate Digitoxin	–11.75 –11.25	S1-RBD and the ACE2 receptor	Inhibitors against the SARS-CoV-2	[71]
Ivermectin Rapamycin (Sirolimus)	–10.86 –10.56
Rifaximin Amphotericin B	–10.54 –10.50
Ritonavir	–8.01	Mpro	Mpro inhibitors	[72]
Nelfinavir	–7.62
Saquinavir	–7.50
Pralmorelin	–9.17
Iodixanol	–15.77
Iotrolan	–14.36
Hesperidin	–10.30	Nsp16 2’-O-MTase	Potential inhibitors of 2’-O-ribose MTase	[73]
Rebastinib	–10.20
Losulazine	–10.27
Cep-32496	–10.20
R428	–10.40
Entrectinib	–10.57
Osi-027	–10.50
MK3207	–10.97
Rimegepant	–10.77
Bolazine	–10.47
Paritaprevir, Simeprevir and Velpatasvir	Below –10.0	S-protein	Anti-SARS-CoV-2 activity	[61]
		Nucleocapsid protein
		2’-O-ribose MTase
Gonadorelin	–9.40	RBD-ACE2	Inhibiting the virus infection	[62]
Fondaparinux	–8.50
Atorvastatin	–7.30

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Ref.: reference; WT: wild type; ATV: atovaquone; DLT: delta mutated RBD of S-protein; LMB: lambda mutated RBD of S-protein; PRZ: praziquantel; TMPRSS2: transmembrane serine protease 2; MPPs: main protease proteins; MTase: methyltransferase; -: blank cell

Declarations

Author contributions

BS: Conceptualization, Investigation, Writing—original draft, Writing—review & editing, Validation, Supervision.

Conflicts of interest

The author declares that he have no conflicts of interest.

Ethical approval

Not applicable.

Consent to participate

Not applicable.

Consent to publication

Not applicable.

Availability of data and materials

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Funding

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Copyright

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