Table 4 Molecular Docking scores and interaction profiles of 12 synthesized thiophene–isoquinoline derivatives and the precursor compound 1a (a thiophene-based half ester) were evaluated against the nicotinic acetylcholine receptor (nAChR) of culex pipiens and compared to the reference insecticide thiamethoxam.

Code	S	RMSD	Residues	Interaction	Distance	E (kcal/mol)
1a	−5.97	1.01	THR 69 (A)	H-donor	3.44	−1
			MET 156 (A)	H-acceptor	3.29	−0.7
			CYS 157 (A)	H-acceptor	3.5	−0.9
			MET 156 (A)	pi-H	3.7	0
2	−6.16	1.22	MET 156 (A)	H-acceptor	3.27	−0.7
			CYS 157 (A)	H-acceptor	3.44	−1.6
			LYS 78 (A)	H-acceptor	3.39	−0.8
			PRO 154 (A)	H-acceptor	3.31	−0.5
			LYS 78 (A)	pi-H	4.08	−0.5
3	−5.45	1.13	THR 69 (A)	H-donor	3.01	−0.9
3	−5.45	1.13	CYS 157 (A)	H-acceptor	3.47	−0.8
5a	−5.38	1.24	LYS 434 (A)	H-donor	3.97	−0.6
5b	−6.16	1.07	VAL 161 (A)	H-acceptor	3.34	−1.2
5c	−6.53	0.78	CYS 157 (A)	H-acceptor	2.94	−2.9
5c	−6.53	0.78	TYR 159 (A)	H-acceptor	3.34	−1.5
5d	−6.33	1.95	CYS 157 (A)	H-donor	3.33	−1.8
			CYS 157 (A)	H-acceptor	3.3	−1.6
			ASP 126 (A)	H-acceptor	3.17	−2.3
5e	−6.90	1.53	CYS 157 (A)	H-acceptor	2.92	−3.4
5e	−6.90	1.53	TYR 159 (A)	H-acceptor	3.25	−1.7
5f	−6.81	1.33	CYS 157 (A)	H-donor	3.51	−1.5
6	−5.50	1.85	CYS 157 (A)	H-acceptor	2.91	−4
7	−5.70	1.60	VAL 77 (A)	H-acceptor	3.45	−0.6
			CYS 157 (A)	H-acceptor	2.89	−4
			PHE 435 (A)	pi-H	3.61	−0.7
8	−5.93	1.83	CYS 157 (A)	H-acceptor	3.2	−0.8
9	−7.30	1.63	MET 156 (A)	H-acceptor	3.36	−0.5
9	−7.30	1.63	LYS 78 (A)	Ionic	3.43	−2.2
Thiamethoxam	−7.11	1.38	CYS 157 (A)	H-acceptor	3.35	−0.8
Thiamethoxam	−7.11	1.38	THR 124 (A)	H-acceptor	3.61	−0.5

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