Virtual Screening Technique Used to Estimate the Mechanism of Adhatoda vasica Nees for the Treatment of Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking

Table 3

The docking score of the top three chemical components bound to the key targets.

Protein	Chemical constituents	Glide gscore	Glide hbond	Glide evdw	Glide ecoul	Glide energy
MAPK1	Contrast	−8.969	−0.32	−45.135	−5.983	−51.118
	Kaempferol-3-O-rutinoside	−9.947	−0.551	−56.092	−25.812	−81.904
	Quercetin-3-O-rutinoside	−9.385	−0.315	−63.010	−18.544	−81.554
	Kaempferol-3-O-glucoside	−8.865	−0.509	−46.273	−19.352	−65.624
TNF	Contrast	−7.971	0	−45.563	−1.936	−47.499
	Quercetin-3-O-sophoroside	−7.968	−0.32	−42.107	−19.831	−61.938
	Kaempferol-3-O-rutinoside	−7.905	−0.289	−43.940	−15.03	−58.969
	Deoxyaniflorine	−7.782	0	−37.262	−1.324	−38.586
DHODH	Contrast	−14.062	−54.687	−9.844	−64.531	−54.687
	N-Demethyl adhatodine	−10.131	0	−51.576	0.051	−51.525
	Adhatodine	−10.077	0	−48.886	0.204	−48.682
	Deoxyaniflorine	−10.01	−0.535	−19.431	−9.260	−28.691
IL2	Contrast	−6.76	−0.72	−35.565	−13.090	−48.655
	Vasicine	−5.971	0	−22.876	−1.874	−24.750
	Vasicine acetate	−5.89	−0.182	−23.229	−4.451	−27.680
	1,2,3,9-Tetrahydro-5-methoxypyrrolo-ol	−5.831	−0.037	−25.257	−2.302	−27.559
PTGS2	Contrast	−10.182	0	−41.023	−10.356	−51.379
	Quercetin-3-O-rutinoside	−10.301	0	−64.482	−11.75	−76.232
	Kaempferol-3-O-sophoroside	−9.721	−0.154	−52.359	−20.364	−72.723
	Kaempferol-3-O-rutinoside	−9.589	0	−60.938	−12.074	−73.013
JAK2	Contrast	−10.660	−0.569	−41.471	−7.018	−48.490
	Quercetin-3-O-sophoroside	−10.520	−0.174	−49.761	−23.978	−73.739
	Orientin	−9.740	−0.144	−31.871	−27.504	−59.376
	Quercetin	−9.441	−0.603	−32.308	−18.148	−50.457

Note: Glide hbond stands for contribution of hydrogen-bonding. Glide evdw stands for van der Waals energy. Glide ecoul stands for Coulomb energy. All items are involved in the Glide gscore algorithm.