Table 2.

Properties of COVID-19 M^pro potential inhibitor candidates.

Chemical constituent	Binding energy	Inhibition	Lipinski rule		Target Prediction
Hydroxychloroquine	−3.85 kcal/mol	1.50 mM	Molecular weight	335.87	Tyrosine-protein kinase SYK
			#H-bond acceptors	3	Tyrosine-protein kinase LCK
			#H-bond donors	2	Macrophage colony stimulating factor receptor
			iLOGP	3.58
			Lipinski #violations	0
Quinine	−5.62 kcal/mol	0.0761 mM	Molecular weight	324.42	Tyrosine-protein kinase ABL
			#H-bond acceptors	4	Tyrosine-protein kinase LCK
			#H-bond donors	1	Tyrosine-protein kinase SYK
			iLOGP	3.36	Macrophage stimulating protein receptor
			Lipinski #violations	0
Sunthi (Zingiber officinale Roscoe)
6gingesulphonic acid	−6.20 kcal/mol	5.36 mM	Molecular weight	358.45	Interferon-induced, double-stranded RNA-activated protein kinase
			#H-bond acceptors	6	Angiotensin converting enzyme
			#H-bond donors	2	Tyrosine-protein kinase LCK-
			iLOGP	2.48	Tyrosine-protein kinase HCK
			Lipinski #violations	0
Pushkarmool (Inula racemose Hook.F.)
Alantolactum	−6.70 kcal/mol	0.01540 mM	Molecular weight	232.32	Inhibitor of nuclear factor kappa B kinase beta subunit
			#H-bond acceptors	2	T-cell protein-tyrosine phosphatase p
			#H-bond donors	0	Protein-tyrosine phosphatase 1B
			iLOGP	2.75
			Lipinski #violations	0
Guduchi (Tinospora cordifolia Miers)
Berberine	−7.00 kcal/mol	0.01757 mM	Molecular weight	336.36	Inhibitor of nuclear factor kappa B kinase beta subunit
			#H-bond acceptors	0
			#H-bond donors	0
			iLOGP	0
			Lipinski #violations	0
Kantakari (Solanum xanthocarpum L.)
Stigmasterol	−6.90 kcal/mol	0.01083 mM	Molecular weight	412.69	Angiotensin converting enzyme
			#H-bond acceptors	1	Indoleamine 2,3dioxygenase
			#H-bond donors	1	Protein-tyrosine phosphatase 1B
			iLOGP	4.76
			Lipinski #violations	1
Pippali (Piper longum L.)
Bisdemethoxycurcumin	−6.90 kcal/mol	0.10335 mM	Molecular weight	308.33	Glycogen synthase kinase-3 beta
			#H-bond acceptors	4	Inhibitor of NFkappa-B kinase (IKK)
			#H-bond donors	2	Macrophage colony stimulating factor receptor
			iLOGP	1.75
			Lipinski #violations	0
Haridra (Curcuma longa L.)
Demethoxycurcumin	−6.20 kcal/mol	0.188.74 mM	Molecular weight	338.35	Inhibitor of NFkappa-B kinase (IKK)
			#H-bond acceptors	5	Toll-like receptor (TLR7/TLR9)
			#H-bond donors	2	Tyrosine-protein kinase Lyn
			iLOGP	2.78	Tyrosine-protein kinase BTK
			Lipinski #violations	0
Shatavari (Asparagus racemosus Willd)
Kaempferol	−6.70 kcal/mol	0.06181 mM	Molecular weight	286.24	Tyrosine-protein kinase SRC
			#H-bond acceptors	6	Tyrosine-protein kinase receptor UFO
			#H-bond donors	4	Interleukin-8 receptor A
			iLOGP	1.7
			Lipinski #violations	0
Gokshura (Tribulus terrestris L.)
Gitogenin	−8.00 kcal/mol	0.00366 mM	Molecular weight	432.64	Tyrosine-protein kinase JAK3
			#H-bond acceptors	4	Nuclear receptor ROR-gamma
			#H-bond donors	2
			iLOGP	4.19
			Lipinski #violations	1
Yashtimadhu (Glycyrriza glabra L.)
Glycerol	−8.47 kcal/mol	0.00062273 mM	Molecular weight	92.09	Glycogen synthase kinase-3 beta
			#H-bond acceptors	3	Tyrosine-protein kinase ABL
			#H-bond donors	3	Tyrosine-protein kinase JAK1
			iLOGP	0.45	Tyrosine-protein kinase JAK3
			Lipinski #violations	0	Tyrosine-protein kinase LCK
Musta (Cyprus rotundus L.)
Patcholane	−6.12 kcal/mol	0.03258 mM	Molecular weight	206.37	Interleukin-6 receptor subunit beta
			#H-bond acceptors	0	Tyrosine-protein kinase JAK1
			#H-bond donors	0	Tyrosine-protein kinase JAK2
			iLOGP	3.22	Tyrosine-protein kinase JAK3
			Lipinski #violations	1	Tyrosine-protein kinase TYK2