Table 1.

Lipinski’s rule of five (RO5) of i-NOS ligands and molecular docking analysis of its against human self-inducible nitric oxide synthase (2NSI).

Compound	LogP (<5)	H Bond Donor (<5)	H Bond Acceptor (<10)	Violations	Meet Ro5 Criteria	Binding Energy Value ΔG (−kcal/mol)	Estimated Ki (uM)	Ligand Efficiency
3-O-Caffeoylquinic acid	−0.83	6	9	1	Yes	−9.1	0.215	−0.36
Caffeic acid	0.25	3	4	0	Yes	−6.8	10.800	−0.52
Cyanidin 3-O-glucoside	−2.28	8	11	2	No	−10.1	0.038	−0.32
Cyanidin 3-O-rutinoside	−3.24	10	15	3	No	−11.4	0.005	−0.27
Kaempferol 3-O-rutinoside	−0.79	9	15	3	No	−10.8	0.012	−0.26
p-Coumaric acid	1.02	2	3	0	Yes	−7.1	0.006	−0.59
Quercetin	0.72	5	7	0	Yes	−9.4	0.128	−0.43
Quercetin 3-O-glucoside	−2.30	8	12	2	No	−9.4	0.128	−0.28