In Silico Study of Coumarins: Wedelolactone as a Potential Inhibitor of the Spike Protein of the SARS-CoV-2 Variants

Table 3

Evaluation of Lipinski’s RO5 and drug score for the top 10 best-docked coumarins and reference ligands.

S. No.	Compounds	Molecular weight (≤500)	Hydrogen bond donor (≤5)	Hydrogen bond acceptor (≤10)	CLogP (≤5)	Lipinski drug-likeness	Drug score
1	Inophyllum C	402.44	0	5	4.34	Yes	0.09
2	(+)-Rutamarin	356.41	0	5	4.02	Yes	0.15
3	Cordatolide A	342.39	1	5	3.17	Yes	0.14
4	Soulattrolide	404.46	1	5	4.11	Yes	0.10
5	Wedelolactone	314.25	3	7	2.09	Yes	0.30
6	Inophyllum A	404.46	1	5	4.11	Yes	0.10
7	Inophyllum E	402.44	0	5	4.34	Yes	0.09
8	(+)-Calanolide C	370.44	1	5	3.79	Yes	0.12
9	Inophyllum B	404.46	1	5	4.09	Yes	0.11
10	Inophyllum D	404.46	1	5	4.13	Yes	0.10
11	Molnupiravir	329.31	4	8	−1.16	Yes	0.18
12	Ceftazidime	546.58	3	11	−1.39	No	0.66

Note. Parenthetical figures indicate the threshold levels for Lipinski’s RO5.