Bioinsecticidal activity of actinomycete secondary metabolites against the acetylcholinesterase of the legume’s insect pest Acyrthosiphon pisum: a computational study

Journal of Genetic Engineering and Biotechnology

Table 1 Docking result of the top two ligands within the active site of the modeled A. pisum’s AChE

	Binding energy (Kcal/mol)	Inhibition constant (Ki) μM	Hydrogen interactions	Hydrophobic interactions	Van der Waals interactions	Other interactions
Tetrahydro-acridine (co-crystallized ligand)	−10.3	0.03	-	Tyr⁴⁰⁷, Trp¹⁴⁴, Tyr¹³², Phe⁴⁰⁸	Leu⁵¹⁹, His⁵²⁰, Phe³⁶⁷, Gly¹⁸⁹, Gly¹⁸⁸, Ser²⁷⁵, Ser¹⁹², Asn¹⁴⁵, Glu¹⁴¹, Trp⁵¹²	-
Diazepinomicin	−10.9	0.01	Tyr²⁰⁰, Trp¹⁴⁴, His⁵²⁰	Gly¹⁸⁸, Trp¹⁴⁴, Ile¹⁹⁹, Leu⁵¹⁹, Met¹⁴³, His⁵¹⁰, Trp⁵¹², Tyr⁴⁰⁷	Asn¹⁴⁵, Gly¹⁹³, Tyr¹⁸⁶, Gly¹⁸⁷, Thr¹⁹⁴, Leu¹⁹⁷, Met⁵²⁴, Gly⁵²⁴, Gly⁵²⁴, Asp⁵²², Gln⁵²⁵, Ser²⁷⁵, Phe⁴⁰⁸, Gly¹⁸⁹, Phe³⁶⁷, Trp³⁵⁸, Tyr¹³², Ser¹⁹²	-
Hygromycin	−10.3	0.03	Ser²⁷⁵, Glu²⁷⁴, Tyr¹³², Trp¹⁴⁴, Trp⁵¹², Gly¹⁴⁰, Gln⁵²⁵, Asp⁵²²	Tyr⁴⁰⁷, Trp¹⁴⁴	Ser¹⁹², Gly¹⁸⁸, Gly¹⁸⁷, Met⁵²⁴, Leu⁵¹⁹, Met¹⁴³, Ile199, His⁵¹⁰, Gly⁵²¹, Phe⁴⁰⁸, Ala²⁷⁶, Gly¹⁸⁹	Glu²⁷⁴, His⁵²⁰, Phe³⁷⁶