Endophytic actinobacteria from wild medicinal plants are a natural source of insecticide to control the African cotton leafworm (Spodoptera littoralis)

AMB Express

Table 5 Molecular docking results for two insecticidal compounds (4-nitrophenol and diazinon) as key constituents of the metabolic extract from Streptomyces sp. ES2 EMCC2291 insides AchE, LDH, and Protease proteins

	4-nitro phenol		Diazinon
	Binding energy (Kcal/mol)	Ligand-recptor Interactions	Binding energy (Kcal/mol)	Ligand-recptor Interactions
Acetylcholinesterase (AchE)	− 2.3	1 H-bond with Tyr 133 Vanderwaal forces with Trp 86	− 3.4	3 H-Bonds with Tyr 124, Tyr 337, and Ser 125 Vanderwaal forces with Trp 86
Lactate dehydrogenase (LDH)	− 12.3	1 H-bond with Asp 53	− 15.6	1 H-bond with Gly 99
Protease	− 16.4	1 H-bond with Arg 740	− 16.7	4 H-bonds with Ser 685, Lys 784, Arg 740

Bold amino acids are the key interactive ones with which that native ligands interact. Binding energy of ligand-protein complex is expressed as Kcal/mol
Gly 99, dipeptide Glycyl-glycine metabolism; Arg 740, Arginine amino acid metabolism; Asp 53, aspartic acid metabolism; Trp 86, Tryptophan amino acid metabolism