Table 3 Molecular Docking scores and interaction profiles of 12 synthesized thiophene–isoquinoline derivatives and their precursor compound, 1a (a thiophene-based half ester), were evaluated against acetylcholinesterase (AChE; PDB ID: 6ARY). Results were compared with the reference insecticide Chlorpyrifos and the redocked co-crystallized ligand BT7.

Code	S	RMSD	Residues	Interaction	Distance	E (kcal/mol)
1a	−6.72	1.38	SER 280 (B)	H-acceptor	3.12	−1.9
1a	−6.72	1.38	HIS 600 (B)	pi-H	4.01	−0.5
2	−6.56	0.82	GLY 279 (B)	H-acceptor	2.91	−1.4
			SER 280 (B)	H-acceptor	3.04	−4.5
			HIS 600 (B)	Ionic	2.93	−5
			HIS 600 (B)	pi-H	4.06	−0.5
3	−6.10	1.93	SER 360 (B)	H-donor	3.94	−1
5a	−7.33	1.05	SER 280 (B)	H-acceptor	2.87	−0.7
5b	−7.19	1.24	GLU 359 (B)	H-donor	3.2	−0.6
			SER 280 (B)	H-acceptor	2.91	−1
			TRP 245 (B)	H-pi	3.69	−0.5
5c	−7.60	1.18	GLU 359 (B)	H-donor	4.04	−0.6
			VAL 232 (B)	H-acceptor	3.34	−0.6
			VAL 232 (B)	H-acceptor	3.12	−0.5
			GLY 279 (B)	pi-H	4.34	−0.5
			TYR 489 (B)	pi-H	4.7	−0.5
5d	−7.44	1.27	GLU 359 (B)	H-donor	4.05	−0.6
			VAL 232 (B)	H-acceptor	3.32	−1.2
			ASN 246 (B)	H-acceptor	3.57	−0.6
			VAL 232 (B)	H-acceptor	3.1	−0.9
5e	−7.12	1.54	PHE 490 (B)	H-donor	2.94	−0.8
			SER 280 (B)	pi-H	3.9	−0.7
			PHE 490 (B)	pi-H	4.2	−0.6
5f	−7.43	1.83	GLU 359 (B)	H-donor	3.47	−0.6
5f	−7.43	1.83	SER 280 (B)	H-acceptor	3.19	−0.7
6	−6.12	1.31	GLU 359 (B)	H-donor	3.3	−0.6
6	−6.12	1.31	GLY 279 (B)	pi-H	4.12	−0.6
7	−7.37	1.03	GLY 279 (B)	H-acceptor	3.1	−1.3
7	−7.37	1.03	SER 280 (B)	H-acceptor	2.88	−1.8
8	−6.31	0.62	GLU 359 (B)	H-donor	2.9	−0.9
			GLY 279 (B)	pi-H	3.69	−0.6
			GLY 279 (B)	pi-H	4.48	−0.5
9	−8.47	1.47	GLY 279 (B)	pi-H	4.35	−1
9	−8.47	1.47	GLY 601 (B)	pi-H	4.71	−0.6
Chlorpyrifos	−6.62	1.79	ILE 231 (B)	H-donor	3.50	−0.6
Chlorpyrifos	−6.62	1.79	GLU 359 (B)	H-donor	3.31	−0.5
Redocked Co-Crystallized ligand	−5.34	0.78	SER 280 (B)	H-acceptor	2.77	−0.6
Redocked Co-Crystallized ligand	−5.34	0.78	TYR 282 (B)	H-acceptor	2.96	−1.3

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