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

Table 5 Quikprop simulation studies

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

In the present study, ADMET calculations of ligands (C4a–h) 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