Luteolin and abyssinone II as potential inhibitors of SARS-CoV-2: an in silico molecular modeling approach in battling the COVID-19 outbreak

Shawan, Mohammad Mahfuz Ali Khan; Halder, Sajal Kumar; Hasan, Md. Ashraful

doi:10.1186/s42269-020-00479-6

Bulletin of the National Research Centre

Table 3 Drug likeness/pharmacophore and ADMET profile of screened antiviral flavonoids (phytochemicals) along with drugs used as control for docking against Mpro/3CLpro, PLpro and ACE2 of COVID-19

From: Luteolin and abyssinone II as potential inhibitors of SARS-CoV-2: an in silico molecular modeling approach in battling the COVID-19 outbreak

Name	Drug likeness/pharmacophore features									ADMET properties
Name	MW^a (Da)	Log P^b	Log S^c	HBA^d	HBD^e	TPSA^f (Å²)	Molar refractivity	Drug likeness	Violation of Lipinski’s rule of five	BBB^g permeability	HIA^h	Caco-2 permeability	AMES toxicity	Carcinogenic	Mutagenic	Tumorigenic	Irritant	Reproductive effect
C1	270.05	1.14	− 2.86	5	3	86.99	73.99	0.28	No	Yes	Yes	Yes	No	No	Yes	No	No	None
C2*	270.05	2.63	− 2.86	5	3	86.99	73.99	0.28	No	No	Yes	No	No	No	No	No	No	None
C3*	286.05	1.49	− 2.86	6	4	107.22	76.01	0.28	No	No	Yes	No	No	No	No	No	No	None
C4	448.1	− 0.36	− 1.97	11	8	197.37	108.63	− 2.0	Yes	No	Yes	No	Yes	No	Yes	No	No	None
C5	432.11	− 0.71	− 2.27	10	7	177.14	106.61	− 2.0	Yes	No	Yes	No	Yes	No	Yes	No	No	None
C6	360.08	2.29	− 2.96	8	3	114.68	93.47	− 0.16	No	No	Yes	Yes	No	No	Yes	No	No	None
C7	460.1	0.94	− 3.04	11	5	172.21	111.19	0.5	Yes	No	Yes	No	No	No	Yes	Yes	No	None
C8*	254.06	1.85	− 3.15	4	2	66.76	71.97	0.28	No	Yes	Yes	Yes	No	No	No	No	No	None
C9	372.12	2.58	− 3.83	7	0	72.45	100.38	0.36	No	Yes	Yes	Yes	No	No	Yes	Yes	No	None
C10	284.07	2.09	− 3.17	5	2	75.99	78.46	0.4	No	No	Yes	Yes	No	No	Yes	No	No	None
C11	302.04	1.83	− 2.49	7	5	127.45	78.03	− 0.08	No	No	Yes	No	No	No	Yes	Yes	No	None
C12	286.05	1.49	− 2.79	6	4	107.22	76.01	− 0.08	No	Yes	Yes	No	No	No	Yes	No	No	None
C13	610.15	− 0.74	− 2.4	16	10	265.52	141.4	1.93	Yes	No	Yes	No	No	No	No	No	No	None
C14	286.05	1.92	− 2.79	6	4	107.22	76.01	− 0.08	No	Yes	Yes	No	No	No	Yes	No	No	None
C15	564.13	0.88	− 3.93	12	9	217.6	143.98	1.46	Yes	No	Yes	No	No	No	No	No	No	None
C16*	290.08	1.12	− 1.62	6	5	110.38	74.33	− 0.07	No	No	Yes	No	No	No	No	No	No	None
C17	318.04	2.18	− 2.19	8	6	147.68	80.06	− 0.08	Yes	No	Yes	No	No	No	Yes	No	No	None
C18*	300.06	1.38	− 2.91	6	3	96.22	80.48	− 0.11	No	No	Yes	Yes	No	No	No	No	No	None
C19	316.06	1.73	− 2.81	7	4	116.45	82.5	0.06	No	No	Yes	Yes	No	No	Yes	No	No	None
C20	270.05	2.2	− 3.08	5	3	86.99	73.99	− 0.08	No	Yes	Yes	No	No	No	Yes	No	No	None
C21	302.04	1.41	− 2.49	7	5	127.45	78.03	− 0.08	No	Yes	Yes	No	No	No	Yes	No	No	None
C22*	286.08	1.69	− 2.97	5	3	86.99	78.81	0.22	No	No	Yes	Yes	No	No	No	No	No	None
C23*	270.09	1.56	− 3.27	4	2	66.76	76.79	0.22	No	Yes	Yes	Yes	No	No	No	No	No	None
C24*	290.08	0.85	− 1.76	6	5	110.38	74.33	0.32	No	No	Yes	No	No	No	No	No	No	None
C25	458.08	2.98	− 2.16	11	8	197.37	112.06	− 0.33	Yes	No	Yes	No	No	No	No	No	No	None
C26	442.09	2.64	− 2.46	10	7	177.14	110.04	− 0.33	Yes	No	Yes	No	No	No	No	No	No	None
C27	306.07	1.2	− 1.47	7	6	130.61	76.36	0.32	Yes	No	Yes	No	No	No	No	No	No	None
C28	270.05	1.04	− 2.72	5	3	86.99	73.99	− 0.09	No	Yes	Yes	Yes	No	No	Yes	Yes	No	Yes
C29	284.07	1.36	− 3.04	5	2	75.99	78.46	0.04	No	No	Yes	Yes	No	No	No	No	No	Yes
C30	254.06	1.12	− 3.02	4	2	66.76	71.97	− 0.09	No	Yes	Yes	Yes	No	No	No	No	No	Yes
C31	416.11	− 0.72	− 2.44	9	6	156.91	104.59	− 2.4	Yes	No	Yes	No	Yes	No	No	No	No	Yes
C32	430.13	0.14	− 3.22	9	4	134.91	108.56	− 3.44	No	No	Yes	No	No	No	No	Yes	No	None
C33*	284.07	1.36	− 3.04	5	2	75.99	78.46	0.04	No	No	Yes	Yes	No	No	No	No	No	None
C34*	268.07	1.45	− 3.34	4	1	55.76	76.43	0.04	No	Yes	Yes	Yes	No	No	No	No	No	None
C35*	287.06	2.41	− 3.25	6	5	101.15	76.17	− 2.12	No	Yes	Yes	No	No	No	No	No	No	None
C36*	301.07	1.86	− 3.57	6	4	90.15	80.64	− 5.89	No	No	Yes	Yes	No	No	No	No	No	None
C37*	331.08	2.1	− 3.57	7	4	99.38	87.13	− 5.89	No	No	Yes	Yes	No	No	No	No	No	None
C38*	290.03	2.21	− 3.85	4	3	60.69	77.98	− 6.14	No	Yes	Yes	Yes	No	No	No	No	No	None
C39	338.02	2.83	− 2.96	7	6	121.38	84.05	− 6.14	Yes	Yes	Yes	No	No	No	No	No	No	None
C40*	288.06	1.14	− 2.34	6	4	107.22	73.59	− 0.22	No	No	Yes	No	No	No	No	No	No	None
C41*	302.08	1.03	− 2.66	6	3	96.22	78.06	− 0.09	No	No	Yes	Yes	No	No	No	No	No	None
C42*	272.07	0.79	− 2.64	5	3	86.99	71.57	− 0.22	No	Yes	Yes	Yes	No	No	No	No	No	None
C43*	324.14	2.49	− 3.86	4	2	66.76	93.27	− 0.34	No	No	Yes	Yes	No	No	No	No	No	None
Con-1	335.18	1.55	− 3.55	4	2	47.86	98.57	5.73	No	Yes	Yes	No	Yes	No	Yes	No	No	None
Con-2	602.33	0.34	− 4.99	14	4	211.13	150.43	− 21.38	Yes	No	Yes	No	No	No	No	Yes	Yes	Yes
Con-3	398.16	− 0.72	− 2.99	9	2	137.31	123.31	2.7	No	Yes	No	No	No	Yes	No	No	No	None

*Indicates the flavonoids which passed all the following parameters
^aMolecular weight
^bPartition coefficient between n-octanol and water
^cWater solubility
^dHydrogen bond acceptor
^eHydrogen bond donor
^fTopological polar surface area
^gBlood Brain Barrier
^hHuman intestinal absorption

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