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Table 3 Docking parameters of this studied targets

From: In-silico design, synthesis, ADMET studies and biological evaluation of novel derivatives of Chlorogenic acid against Urease protein and H. Pylori bacterium

Compound Docking score Binding energy (Kcal/mol) Glide hbond Glide evdw Glide ecoul
C4a − 10.091 − 62.674 − 3.305 − 45.684 − 16.99
C4b − 9.833 − 56.267 − 3.216 − 38.903 − 17.364
C4c − 9.116 − 52.149 − 3.184 − 38.257 − 13.892
C4d − 10.603 − 63.352 − 3.675 − 40.113 − 23.239
C4e − 9.723 − 48.832 − 3.839 − 31.028 − 17.804
C4f − 9.475 − 61.373 − 3.216 − 40.351 − 21.021
C4g − 9.211 − 51.97 − 3.315 − 35.28 − 16.69
C4h − 9.653 − 58.22 − 3.352 − 42.567 − 15.653
Thiourea − 3.459 − 21.156 − 1.484 − 13.004 − 8.152
AHA − 3.049 − 17.454 − 1.311 − 8.936 − 8.523