Synthesis, biological evaluation and molecular docking of new triphenylamine-linked pyridine, thiazole and pyrazole analogues as anticancer agents

Elmorsy, Mohamed R.; Mahmoud, Samar E.; Fadda, Ahmed A.; Abdel-Latif, Ehab; Abdelmoaz, Miral A.

doi:10.1186/s13065-022-00879-x

Table 3 Predictive docking scores and particular interactions of the ligands and the target proteins

From: Synthesis, biological evaluation and molecular docking of new triphenylamine-linked pyridine, thiazole and pyrazole analogues as anticancer agents

(PDB ID: 2ITO)							(PDB ID: 2A4L)
Cpd. No	S (Binding energy score) kcal/mol	RMSD	Distance (Å)	Binding interactions			S (Binding energy score) kcal/mol	RMSD	Distance (Å)	Binding interactions
Cpd. No	S (Binding energy score) kcal/mol	RMSD	Distance (Å)	Ligand	Receptor	Interaction type	S (Binding energy score) kcal/mol	RMSD	Distance (Å)	Ligand	Receptor	Interaction type
4a	− 6.9765	1.4908	9.75	N-nitrile group	Gly 863	H-acceptor	− 7.9080	0.5212	2.82 3.02 3.96	N-amino group N-nitrile group Pyridone-ring	Thr 14 Lys 33 Gly 13	H-donor H-acceptor π-H
4b	− 6.8536	1.1121	3.17	N-nitrile group	Arg 836	H-acceptor	− 8.3395	1.2150	2.82 3.01 3.98	N-amino group N- nitrile group Pyridone-ring	Thr 14 Lys 33 Gly 13	H-donor H-acceptor π-H
4c	− 6.6658	1.1121	3.33 3.28 4.58 4.42 4.16	O-carbon-yl group N-nitrile group Triphe-nylamine- ring Pyrido-ne-ring Pyrido-ne-ring	Gly 863 Arg 836 Arg 889 Ile 890 Tyr 891	H-acceptor H‐acceptor π-H π-H π-H	− 8.5695	1.2341	2.83 3.56 3.01 3.84	N-amino group N-amino group N- nitrile group Pyridone-ring	Thr 14 Asp 145 Lys 33 Gly 13	H-onor H-donor H-acceptor π-H
4d	− 6.9206	1.2560	3.63 3.06	N- nitrile group N- nitrile group	Leu 862 Gly 863	H-acceptor H-acceptor	− 8.5127	1.3549	2.86 3.62 3.00 3.90	N-amino group N-amino group N- nitrile group Pyridone-ring	Thr 14 Asp 145 Lys 33 Gly 13	H-donor H-donor H-acceptor π-H
4e	− 6.4935	1.3124	3.10	N- nitrile group	Arg 836	H-acceptor	− 8.0316	1.4260	3.59 3.53 3.41 3.48 4.50 4.17	N- nitrile group N- nitrile group N-nitrile group O-nitro group benzene-ring Phenyl-ring	Lys 129 Asn 132 Gly 11 Leu 83 Val 18 Glu 162	H-acceptor H-acceptor H-acceptor H-acceptor π-H π-H
6a	− 7.8775	1.1983	3.60	N-nitrile group	Arg 889	H-acceptor	− 9.3507	1.3088	2.92 4.16	O-carbon-yl groyp Triphenyla-mine-unit	Lys 89 Gln 131	H-acceptor π-H
6b	− 7.3815	1.6009	3.31 4.54 4.09	N- nitrile group Triphe-nylamine- ring Triphenyl-amine- ring	Lys 860 Lys 757 Lys 757	H-acceptor π-H π-cation	− 8.8483	1.1133	3.18 2.84 3.90 4.14	S-thiazole O-carbon-yl of thiazole Benzene ring Triphenyla-mine-unit	Asp 86 Lys 89 Gly 13 Lys 89	H-donor H-acceptor π-H π-cation
6c	− 8.1868	1.4149	2.96 2.97 4.04	O-carbonyl of thiazole O- carbonyl of thiazole Triphe-nylamine- ring	Arg 831 Arg 831 Ala 698	H-acceptor H-acceptor π-H	− 8.9306	1.4433	2.89 4.15	O-amidic group Triphenyla-mine-unit	Lys 89 Gln 131	H-acceptor π-H
6d	− 7.1931	1.2501	3.46 3.62	N-nitrile group Triphe-nylamine- ring	Lys 860 Arg 836	H-acceptor π-cation	− 8.1565	1.1511	3.82 3.32 3.06 3.75	S-thiazole O- carbon-yl of thiazol-e O-methoxy group Triphenyla-mine-unit	Asp 86 Lys 89 Lys 129 Lys 89	H-donor H-acceptor H-acceptor π-cation
8	− 6.5819	1.1682	3.06	O- carbonyl of thiazole	Glu 866	H-acceptor	− 7.3087	0.9759	3.64 3.82 4.46 4.28	S-thiazole S-thiazole Triphenyla-mine-unit Triphenyla-mine-unit	Asp 86 Gln 131 His 84 Lys 89	H-donor H-donor π-H π-cation
9	− 6.4760	1.0055	4.71 4.61 4.20 4.22 4.39	Triphe-nylamine- ring Triphe-nylamine- ring Benzen-e-ring Benzen-e-ring Pyrazol-one-ring	Glu 866 Arg 889 Ile 890 Tyr 891 Tyr 891	π-H π-H π-H π-H π-H	− 7.8219	1.3173	4.37 4.72	Triphenyla-mine-unit Benzene-ring	Val 18 Thr 165	π-H π-H
10	− 5.0889	1.3670	3.24 2.92	C- Benzene-ring O-carbonyl of isoxazo-le	Glu 866 Lys 754	H‐donor H-acceptor	− 7.3885	1.4170	3.52 3.96	N-isoxazole ring Triphenyla-mine-unit	Leu 83 Val 18	H-acceptor π-H
cisplatin	− 3.0191	0.4224	2.96 3.16 2.91 2.89 2.96 3.16 2.89	N-amino group N-amino group N-amino group N- amino group N- amino group N- amino group N- amino group	Glu 697 Glu 697 Ala 698 Glu 697 Glu 697 Glu 697 Glu 697	H‐donor H‐donor H‐donor H‐donor Ionic Ionic Ionic	− 2.7187	1.4175	3.33 3.33	N-amino group N-amino group	ASP 145 ASP 145	H-donor Ionic

Back to article page

ISSN: 2661-801X

Contact us

Submission enquiries: bmcchemistry@biomedcentral.com
General enquiries: ORSupport@springernature.com

BMC Chemistry

Contact us