. 2021 Jun 1:1–25. doi: 10.1080/07391102.2021.1931451

Table 1A.

List of selected compounds (along with their role) which showed interaction with therapeutics targets of SARS-Cov-2.

Name of the Compound	Drug used for the purpose	References	Therapeutic targets of SARS-CoV-2	Docking Score	MMGBSA Score
Anti-inflammatory
Rutin Hydrate	Anti-inflammatory, Antioxidant, Inhibitor of platelet aggregation, reduced heart risks	(Ojha et al., 2016)	RDRP	−11.37	−65.34
			Helicase	−9.57	−87.32
			Spike Protein	−9.83	−71.83
			PLprotein	−11.44	−72.29
			3CLpro	−12.66	−101.17
			EndoRNAse	−10.13	−92.21
			Methyltransferase	−9.07	−70.4
			Nucleocapsid	−13.76	−100.03
Silymarin	Anti-inflammatory Hepatoprotective, antioxidant, anticancer, and cardioprotective activities	(Baliga et al., 2014)	Exoribonucleases	−6.14	−77.75
			Spike Protein	−5.88	−58.7
			Spike protein complex with ACE2	−5.61	−64.41
			RDRP	−5.9	−41.01
			EndoRNAse	−7.08	−62.4
			Helicase	−7.82	−113.86
			Nucleocapsid	−10.02	−60.65
Quercetin	Antioxidant and anti-aging agent and anti-carcinogenic	(Li et al., 2016)	3CLpro	−9.07	−70.4
			Helicase	−13.76	−100.03
			Spike Protein	−12.66	−101.17
			Spike protein complex with ACE2	−9.57	−87.32
			RDRP	−5.35	−48.75
			EndoRNAse	−6.7	−50.99
			Exoribonucleases	−6.55	−40.73
Mitoxantrone 2Hcl	Antineoplastic agent used to treat multiple sclerosis, Immunosuppressant	(Fox, 2004)	Helicase	−8.35	−98.48
			Spike Protein	−6.15	−48.46
			Spike protein complex with ACE2	−8.11	−68.28
			RDRP	−8.13	−77.04
			EndoRNAse	−6.66	−71.5
			Methyltransferase	−6.69	−65.44
			Nucleocapsid	−9.5	−63.22
Luteolin	Anti-inflammatory and Neuroprotective agent	(Nabavi et al., 2015)	Helicase	−4.52	−73.99
			3CLpro	−7.50	−61.63
			Spike protein complex with ACE2	−5.84	−46.31
			PLprotein	−4.80	−33.54
			EndoRNAse	−7.18	−61.06
			Methyltransferase	−3.87	−42.55
Aloin	Anti-inflammatory used to treat acute Influenza. Antiarrhythmic, Anti-carcinogenic	(Huang et al., 2019)	Spike Protein	−7.52	−46.36
			Spike protein complex with ACE2	−6.19	−52.55
			RDRP	−7.47	−43.78
			EndoRNAse	−10.25	−50.69
			Methyltransferase	−7.13	−27.61
			Nucleocapsid	−8.24	−50.03
Morin Hydrate	Anti-inflammatory, antiproliferative	(Choudhury et al., 2017)	3CLpro	−6.92	−58.7
			Helicase	−4.95	−75.72
			Spike Protein	−3.13	−37.39
			Spike protein complex with ACE2	−6.15	−45.3
			EndoRNAse	−6.32	−44.79
			Exoribonucleases	−6.56	−52
Kaempferol	Anti-colorectal cancer (CRC) drug	(Riahi-Chebbi et al., 2019)	3CLpro	−7.48	−43.88
			Spike Protein	−3.58	−40.92
			Spike protein complex with ACE2	−5.49	−43.44
			Exoribonucleases	−5.23	−41.17
			Nucleocapsid	−6.1	−34.75
Madecassoside	Anti-inflammatory, wound healing, and antioxidant	(Li et al., 2007)	Helicase	−9.62	−131.31
Madecassoside	Anti-inflammatory, wound healing, and antioxidant	(Li et al., 2007)	RDRP	−10.05	−36.38
Antibiotics
Amikacin Hydrate	Antibiotic	(Torres et al., 2018)	Helicase	−7.71	−53.43
			Spike Protein	−9.28	−66.72
			Spike protein complex with ACE2	−13.08	−71.28
			EndoRNAse	−10.37	−82.08
			Methyltransferase	−7.73	−71.19
			Exoribonucleases	−9.61	−88.19
Geneticin	Aminoglycoside antibiotic	(Zufferey et al., 2012)	Methyltransferase	−5.37	−59.72
			Spike protein complex with ACE2	−7.19	−63.84
			RDRP	−10.25	−61.95
			EndoRNAse	−6.91	−76.69
			Spike Protein	−4.4	−44.03
Netilmicin Sulfate	Antibiotic	(Craig et al., 1983)	Spike Protein	−2.96	−50.37
			Spike protein complex with ACE2	−9.85	−86.57
			Methyltransferase	−6.86	−71.81
Hygromycin B	Antibiotic (kills bacteria, fungi and higher eukaryotic cells)	(Kirst & Allen, 2007)	EndoRNAse	−8.12	−94.09
			Spike protein complex with ACE2	−10.97	−68.83
			RDRP	−9.98	−63.5
			Spike Protein	−3.71	−37.87
			Nucleocapsid	−10.1	−55.66
Antidiabetics
Acarbose	Antidiabetic (Type 2 Diabetes Mellitus)	(Chiasson et al., 2002)	Spike protein complex with ACE2	−11.07	−74.88
			PLprotein	−9.74	−55.2
			RDRP	−10.99	−60.78
			EndoRNAse	−10.67	−73.16
			Exoribonucleases	−10.67	−104.11
			Nucleocapsid	−14.58	−81.08
Apigenin	Anti-diabetes, amnesia and Alzheimer's disease, depression and insomnia, Anti-cancer, etc.	(Salehi et al., 2019)	3CLpro	−6.86	−49.99
			Spike protein complex with ACE2	−4.38	−34.62
			Methyltransferase	−3.98	−31.76
			Exoribonucleases	−4.07	−48.02
			Nucleocapsid	−5.37	−40.02
Hesperidin	Antihyperlipidemic, Cardioprotective, Antihypertensive, Antidiabetic a	(Zanwar et al., 2014)	3CLpro	−10.68	−91.32
			Helicase	−7.71	−67.17
			PL protein	−8.47	−52.6
			Nucleocapsid	−11.68	−84.31
Neohesperidin	Diabetes Mellitus	(Wu et al., 2017)	Spike Protein	−6.83	−65.7
			RDRP	−9.95	−87.01
			EndoRNAse	−8.69	−70.83
			Nucleocapsid	−10.84	−75.55
Troxerutin	Antidiabetic, Chronic Venous Insufficiency	(Zhang et al., 2013)	RDRP	−10.01	−72.04
			EndoRNAse	−10.31	−88.41
			Exoribonucleases	−10.75	−71
			Nucleocapsid	−13.0	−91.87
Notoginsenoside R1	Diabetic nephropathy, cardiovascular disease, cerebral vascular disease, and liver dysfunction	(Zhang et al., 2018)	RDRP	−9.73	−56.44
Notoginsenoside R1		(Zhang et al., 2018)	EndoRNAse	−11.27	−93.95
Cardiovascular Disease
Salvianolic Acid B	Anti-diabetic, Angina pectoris, and other heart diseases, anti-inflammatory, antioxidant, hepatoprotective, neuroprotective, antidepressant	(Ma et al., 2019; Zhuang et al., 2012)	Helicase	−6.6	−119.88
			RDRP	−8.83	−61.9
			EndoRNAse	−10.08	−78.14
			Nucleocapsid	−11.24	−86.25