TABLE 2.

Binding site residues and docking scores of compounds 30–34 bound to BuChE obtained using Autodock 4.2.

Comp	Binding energy (kcal/mol)	Hydrogen bond interaction	Van der Waals	Hydrophobic interactions			Other interactions
				π-π stacked	π-σ	π-alkyl	π-anion/cation	π-amide
30	–7.13	Asn83, Ser287, Asn289, Tyr282, Gln270	Val288, Trp82, Ser79, Tyr332, Leu273, Thr284, Leu274	Phe278		Ile356	Asp70
31	–7.36	Gly78, Trp430, Ser72, Asn289, Gly116	Gln71, Asp70, Thr284, Ile69, Thr120, Met437, Tyr440, Trp82, Ser79			Ala328, Ala277		Gly283
32	–7.55	Ala277, His438, Pro285, Val331, Gln71	Ile69, Tyr440, Met437, Trp430, Leu286, Asp70, Thr284	Phe278		Ala328, Trp82, Ala277
33	–5.33	His438, Ser198, Asp70, Thr120, Gly283	Phe398, Ile356, Gly117, Gln119, Asn83, Ser79, Trp82, Tyr332, Ser72	Phe329	Trp231	Pro285		Thr284
								Gly116
34	–5.23	Ile69, Ser72, Thr284, Pro281	Asp70, Tyr332, Gln119, Thr120, Leu286, Gln71, Gly117, Phe278	Phe329		Pro285		Gly116
				Trp231		Ile356