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Table 5 Quikprop simulation studies

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

Synthesised ligands QPlogS QPlog HERG QPPCaco QPlogBB QPPMDCK QPlogKp QPlogKhsa HBD HBA LogP o/w %HOA Rule of five
C4a − 4.589 − 6.394 4.091 − 4.001 2.616 − 6.062 − 0.4 6 11.15 0.796 45.152 3
C4b − 4.788 − 6.542 6.268 − 3.798 5.074 − 5.658 − 0.392 6 11.15 1.046 47.274 3
C4c − 4.91 − 6.74 24.303 − 3.033 23.635 − 4.48 − 0.338 6 10.15 1.576 35.058 2
C4d − 4.28 − 6.674 2.872 − 4.389 0.885 − 6.231 − 0.478 6 11.15 0.328 37.263 2
C4e − 4.226 − 6.614 26.46 − 3.199 9.758 − 4.345 − 0.451 6 10.9 1.094 45.852 1
C4f − 4.003 − 6.339 26.687 − 3.093 9.848 − 4.383 − 0.439 6 10.9 1.07 45.779 1
C4g − 3.682 − 6.001 40.05 − 2.649 15.273 − 4.055 − 0.362 6 10.15 1.238 49.922 1
C4h − 3.923 − 6.279 33.741 − 2.751 19.076 − 4.178 − 0.429 6 10.15 1.184 48.268 1
  1. In the present study, ADMET calculations of ligands (C4ah) showed an acceptable drug-like profile with good availability by oral route and obey rule of five without any considerable violations also many ligands possessed in range values of QPlog S, OPlogHERG, OPPCaco, QPlogBB, QPPMDCK, QPlogKp, QPlogKhsa, HBD, HBA, Log P, % HOA which made them ligands of choice for urease protein