Environmentally friendly catalyst- and solvent-free synthesis of 2-anilino nicotinic acids derivatives as potential lead COX inhibitors

Table 2 Details interactions of synthesized compounds against COX-2

Ligand	Docking score (kcal/mol)	Moiety of ligand	Type of interaction	Residue
1	− 7.535	COOH	H-bound	Arg120
		COOH	H-bound	Tyr355
		COOH	H-bound	Arg513
2	− 5.181	COOH	H-bound	Arg120
2	− 5.181	COOH	H-bound	Tyr355
3	− 5.573	Pyridine	stacked	Tyr355
		COOH	H-bound	Arg513
		Phenyl	stacked	Trp387
4	− 7.787	COOH	H-bound	Tyr355
5	− 5.873	COOH	H-bound	Arg120
5	− 5.873	COOH	H-bound	Tyr355
6	8.286	COOH	H-bound	Ser530
6	8.286	Pyridine	stacked	Trp387
7	− 7.668	–	–	–
8	− 8.568	Pyridine	stacked	Phe518
8	− 8.568	Phenyl	stacked	His90
9	− 7.698	COOH	H-bound	Tyr355
10	− 8.785	3-Cl	Halogen bound	Ser530
		3-Cl-phenyl	stacked	Trp387
		Pyridine	stacked	Tyr355
		COOH	H-bound	Arg513
11	− 7.803	4-Cl	Halogen bound	Ser530
11	− 7.803	4-Cl	Halogen bound	Tyr385
12	− 8.247	COOH	H-bound	Arg120
		COOH	H-bound	Tyr355
		COOH	H-bound	Arg513
		3-Cl	Halogen bound	Ser530
13	− 8.321	Phenyl	stacked	Tyr385
		Phenyl	stacked	Trp384
		Pyridine	H-bound	Ser530
14	− 8.218	COOH	H-bound	Tyr355
		COOH	H-bound	Arg513
		4-Cl	Halogen bound	Ser530
15	− 7.890	COOH	H-bound	Tyr355
		COOH	H-bound	Arg513
		4-Br	Halogen bound	Ser530
16	− 7.613	Meo	Halogen bound	Ser530
17	− 7.793	Meo	Halogen bound	Ser530
17	− 7.793	COOH	H-bound	Tyr355
18	− 8.047	COOH	H-bound	Arg120
		COOH	H-bound	Tyr355
		COOH	H-bound	Arg513
		NO₂	H-bound	Ser530
19	− 8.285	COOH	H-bound	Tyr355
19	− 8.285	NO₂	H-bound	Ser530
20	− 7.995	COOH	H-bound	Arg120
20	− 7.995	OH	H-bound	Ser530
21	− 7.380	Pyridine	H-bound	Tyr355
21	− 7.380	COOH	H-bound	Arg513
22	− 6.333	COOH	H-bound	Arg513
22	− 6.333	COOH	H-bound	Arg513
23	− 8.685	Phenyl	-cation	Arg120
23	− 8.685	COOH	H-bound	Ser530

ISSN: 2661-801X