Hepatoprotective Activity of Leptadenia hastata (Asclepiadaceae) on Acetaminophen-Induced Toxicity in Mice: In Vivo Study and Characterization of Bioactive Compounds through Molecular Docking Approaches

Table 2

Total energy, van der Waals interaction (VDW), hydrogen bonding (Hbond), and Electrostatic energy of tested compounds on interaction with PDB files of target proteins.

#ligand	Total energy (kcal/mol)	VDW (kcal/mol)	Hbond (kcal/mol)	Elec (kcal/mol)
iNOS (PDB ID: 2ORQ)+
Dihydroxycoumarin	-119.35	-92.42	-26.93	0
Quinine	-119.63	-102.45	-17.17	0
Scopoletin	-94.82	-79.07	-15.75	0
Silibinin	-127.29	-96.73	-26.14	0
COX-2 (PDB ID: 5JVY)+
Dihydroxycoumarin	-101.13	-85.94	-15.2	0
Quinine	-94.62	-80.57	-14.05	0
Scopoletin	-82.44	-74.23	-8.2	0
Silibinin	-126.7	-102.32	-24.37	0
TNFα (PDB ID: 6MKB)+
Dihydroxycoumarin	-67.97	-39.68	-28.29	0
Quinine	-68.81	-58.13	-10.67	0
Scopoletin	-56.35	-35.69	-20.66	0
Silibinin	-90.21	-61.03	-29.18	0
Mouse CYP 2E1+
Dihydroxycoumarin	-103.45	-86.54	-16.9	0
Quinine	-97.41	-90.41	-7	0
Scopoletin	-81.34	-64.32	-17.02	0
Silibinin	-120.96	-88.26	-32.71	0
GSH reductase (PDB ID: 2LV3)+
Dihydroxycoumarin	-89.16	-71.58	-17; 58	0
Quinine	-98.18	-92.18	-6	0
Scopoletin	-90.86	-71; 16	-19.7	0
Silibinin	-124.43	-101.58	-22.72	0
TNFα receptor (PDB ID: 1XU2)+
Dihydroxycoumarin	-110.86	-64.9	-45.95	0
Quinine	-100.51	-90.52	-9.99	0
Scopoletin	-81.08	-66. 27	-14.81	0
Silibinin	-123.1	-90.24	-32.86	0