Molecular modeling of enzyme inhibitors from natural products in insecticide development
2007
del Rosario, E.J., Philippines Univ. Los Banos, College, Laguna (Philippines). Inst. of Chemistry
Computer-based research on the interaction of ligands with biomolecular receptors is a powerful tool in insecticide and drug development. Molecular modeling of the best receptor-ligand fit using both geometric and energetic criteria is called docking and has central role in structure-based drug discovery and molecular modeling of biological functions. Chitinase is the enzyme that catalyzes the degradation of chitin, a linear polysaccharide composed of beta (1-4) linked N-acetylglucosamine (GlcNac) units, that composes the insect's external skeleton. Thus, chitinase may be exploited for the control of insect pathogens. AUTODOCK was used in the virtual docking of chitinase inhibitors, specifically allosamidin and its derivative demethyl-allosamidin, Cyclo-(L-Arg-D-Pro), and pentameric GlcNAc, to the native chitinases from Bombyx Mori, Aedes aegypti and Monduca sexta. Docking of tri-meric and tetra-meric ligand molecules of GlcNAc to the chitinases was also studied. Argadin is a natural cyclopentapeptide which is a potent chitinase inhibitor. Results of the docking simulation revealed that the Gibbs energy of binding delta G sub bind of argadin to Asian corn borer (ACB) chitinase was -14.57 Kcal/mol with a corresponding inhibition constant (K sub i) of 2.10 x 10 sup-11 M. Results of the docking simulation showed that argadin recognized the putative catalytic residue (GlU 291) in ACB chitinase and that the tight binding of argadin to chitinase indicates insecticidal activity against ACB. Annona ceous acetogenins are potent insecticides and can be used against problematic pests such as the Asian corn borer. Their role as inhibitors of NADH : ubiquinone oxidoreductase has been suggested.
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