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.