Table 3.

Molecular docking reports of the synthesized sulfonamide derivatives (8a-c, 11a-c, and 16a-c) with bacterial protein tyrosyl-tRNA synthetase (PDB ID: 1JIJ).

Protein (PDB ID)	Compound	Docking score (kcal/mol)	Ligand	Receptor	Type of interaction	Distance	E (kcal/mol)
1JIJ	8a	−8.15	N 26	SG CYS 37	H-donor	3.93	−1.4
			5-ring	CB ASP 195	pi-H	4.54	−0.5
	8b	−8.72	S 24	OD2 ASP 195	H-donor	3.64	−1.0
			N 26	SG CYS 37	H-donor	3.83	−0.9
			O 12	NZ LYS 84	H-acceptor	2.98	−6.9
			5-ring	CG PRO 53	pi-H	4.33	−0.9
			5-ring	5-ring HIS 47	pi-pi	3.91	−0.0
	8c	−8.30	S 24	OD2 ASP 80	H-donor	4.00	−0.6
			S 24	OD1 ASP 195	H-donor	3.95	−3.0
			N 26	N ASP 40	H-acceptor	3.18	−4.1
	11a	−10.65	N 14	OE2 GLU 86	H-donor	3.16	−1.1
			O 13	N SER 85	H-acceptor	3.22	−1.7
			N 70	NZ LYS 84	H-acceptor	2.75	−8.2
			6-ring	CA LYS 84	pi-H	4.46	−0.7
			6-ring	CB LYS 231	pi-H	3.95	−1.0
	11b	−10.44	S 24	OD1 ASP 195	H-donor	4.06	−0.8
			N 17	OH TYR 36	H-acceptor	2.83	−1.4
			5-ring	CG GLN 174	pi-H	4.25	−1.1
	11c	−10.25	O 13	NE2 GLN 95	H-acceptor	3.27	−1.7
			N 100	OH TYR 36	H-acceptor	2.82	−1.6
			6-ring	CE LYS 84	pi-H	4.64	−0.7
			5-ring	CG GLN 174	pi-H	4.25	−1.1
	16a	−6.96	N 14	OD2 ASP 195	H-donor	3.06	−6.4
			N 32	OH TYR 36	H-acceptor	2.78	−1.6
			5-ring	CG GLN 174	pi-H	3.86	−0.7
	16b	−7.19	N 14	OE1 GLN 174	H-donor	2.74	−0.5
			O 13	N GLY 38	H-acceptor	2.54	−1.7
			5-ring	CE1 HIS 47	pi-H	4.10	−0.8
			5-ring	CG GLN 174	pi-H	3.71	−0.7
	16c	−7.19	N 14	OD1 ASP 195	H-donor	3.13	−4.2
			S 25	OD1 ASP 40	H-donor	3.69	−0.5
			S 25	OD2 ASP 40	H-donor	3.43	−1.5
			O 12	N GLY 193	H-acceptor	3.17	−1.3
			N 24	N ASP 40	H-acceptor	2.69	−2.5