Table 2 Predictive docking scores and particular interactions of the ligands and the protein.

From: Anticancer evaluation and molecular docking of new pyridopyrazolo-triazine and pyridopyrazolo-triazole derivatives

Cpd. No	Binding energy (S) Kcal/mol	RMSD	Distance (Å)	Binding interactions
Cpd. No	Binding energy (S) Kcal/mol	RMSD	Distance (Å)	Ligand	Receptor	Interaction type
3a	− 6.8678	1.3586	3.37	N-atom of pyridine ring	Asn 575	H–acceptor
			3.38	N-atom of pyrazole-ring	Lys 501	H–acceptor
			3.75	Pyrazole-ring	Tyr 472	π–π
			3.98	Triazine‐ring	Phe 480	π–π
			3.78	Triazine‐ring	Tyr 472	π–π
3b	− 6.4952	0.8897	3.28	N-atom of pyridine ring	His 483	H–acceptor
3b	− 6.4952	0.8897	4.29	Methyl (CH₃)	Phe 480	H–π
3c	− 6.3936	1.1003	3.39	N-atom of pyridine ring	His 483	H–acceptor
			3.67	Methyl (CH₃)	Tyr 472	H–π
			4.22	Methyl (CH₃)	Phe 480	H–π
			4.67	Pyridine‐ring	His 571	π–H
3d	− 6.7661	1.0013	3.4	N-atom of amid group	Leu 536	H–donor
			4.3	Triazine‐ring	Cys 481	π–H
			3.76	Pyridine‐ring	His 483	π–π
3e	− 6.6978	1.0001	3.26	N-atom of pyridine ring	His 483	H–acceptor
			3.17	O-atom of methoxy	Gln 75	H–acceptor
			4.18	Methyl (CH₃)	Phe 480	H–π
5a	− 7.7362	0.7456	3.51	N-atom of pyridine ring	Lys 501	H–acceptor
			3.51	N-atom of pyrazole ring	Lys 501	H–acceptor
			2.84	O-atom of carbonyl (CO)	His 483	H–acceptor
			3.21	O-atom of carbonyl (CO)	His 571	H–acceptor
			3.75	Pyrazole‐ring	Tyr 472	π–π
			3.91	Triazine-ring	Phe 480	π–π
6a	− 7.8182	0.8162	3.64	N-atom of pyridine ring	Asn 575	H–acceptor
			3.22	S-atom of thioamide group	His 571	H–acceptor
			3.83	Pyrazole‐ring	Tyr 472	π–π
7	− 7.2146	0.6854	3.01	Cl-atom	Asn 493	H–acceptor
			3.11	O-atom of carbonyl	His 483	H–acceptor
			2.95	O-atom of carbonyl Pyrazole‐ring	His 571	H–acceptor
			3.9		Tyr 472	π–π
9a	− 6.0161	1.4017	3.25	N-atom of pyridine ring	Asn 493	H–acceptor
			3.5	O-atom of carbonyl Phenyl‐ring	Lys 501	H–acceptor
			4.17	Pyridine‐ring	Phe 480	π–H
			4.48	Pyrazole‐ring	His 571	π–H
			3.99		Tyr 472	π–π
9b	− 6.3226	1.1326	2.93	O-atom of carbonyl	Lys 501	H–acceptor
			4.15	Phenyl‐ring	Phe 480	π–H
			3.83	Triazole‐ring	Tyr 472	π–π
			3.63	Pyridine‐ring	His 483	π–π
10	− 6.1633	1.4107	3.26	N-atom of pyridine ring	His 483	H–acceptor
			3.78	Methyl (CH₃)	Tyr 472	H–π
			3.54	Triazole‐ring	Phe 480	π–H
11	− 7.2031	0.7554	3.07	O-atom of carbonyl	Asn 493	H–acceptor
			3.34	O-atom of 2-Pyranone	Lys 501	H–acceptor
			3.85	2-Pyranone‐ring	Phe 480	π–π
			3.67	2-Pyranone‐ring	Tyr 472	π–π
12	− 6.5458	1.4461	3.44	N-atom of pyridine ring	Lys 501	H–acceptor
			3.86	N-atom of pyrazole-ring	Lys 501	H–acceptor
			3.73	Pyrazole‐ring	Tyr 472	π–π
			3.82	Triazole‐ring	Phe 480	π–π
Doxorubicin	− 7.8585	1.3316	3	O-atom of hydroxyl	Tyr 409	H–acceptor
Doxorubicin	− 7.8585	1.3316	3.94	Phenyl-ring	Tyr 472	π–π

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Table 2 Predictive docking scores and particular interactions of the ligands and the protein.

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