Molecular docking of triterpenoids from Neem with the ecdysone receptor of lepidopteran pests

An in silico docking study was performed to evaluate the interaction of various triterpenoids present neem with ecdysone receptor two economically important lepidopteran pests viz., Helicoverpa armigera (HaEcR) and Plutella xylostella (PxEcR). Twenty were selected for study, their scores HaEcR PxEcR calculated using program AutoDock Vina. A commercially available DAH insecticide, tebufenozide, used as a reference ligand. Out twenty six nine recorded binding energy lower than ligand, when docked PxEcR, respectively. Four triterpenoids, isomeldenin, azdiradione, 6-deacetylnimbinene, nimocinol, effectively both insect pests. In addition, nimbinene 6-deacetylnimbin also epoxyazadiradione nimbocinol PxEcR. Most lead compounds able form hydrogen bonds molecule. We found key amino acid residues, Asn Ser at 504th position, based on ability many tested. Other such Trp 526 Lys 372 Phe 520 involved hydrophobic π-π stacking interactions suggesting these residues an point between ligand molecules. Triterpenoids tirucallol, 3-tigloylazadirachtol, azadirone, although tebufenozide failed prerequisite conditions laid down by Tice rule successful pesticide. The suggests stable molecule possible use agonist or antagonist effective control.