In silico identification of potential inhibitors of Ostrinia furnacalis ß-N-Acetyl-D-Hexosaminidase in the zinc natural products database

Issue Date

4-2017

Abstract

Chemical databases of natural products are extensively utilized for the initial screening of compounds with agrochemical properties. In this study, a virtual screening pipeline was developed to identify lead insecticidal compounds from the ZINC Natural Products database and to evaluate the pupation enzyme, ß-N-acetyl-D-hexosaminisade as molecular target for development of insecticide specific for the Asian corn borer, Ostrinia furnacalis. The QEPest algorithm was utilized as primary filter to screen for ZINC compounds with high quantitative estimates of insecticide-likeness (QEI). ZINC compounds identified by the primary filter were further evaluated for inhibition of the pupation enzyme by virtual docking with Autodock Vina. The pharmacological properties of ß-N-acetyl-D-hexosaminisade was determined in silico with iGemDock software. Based on QEPest calculation, 8,000 ZINC molecules were identified to have QEI values ranging from 0.50 to 0.97. The high QEPest scoring compounds have a MW of 200-350, LogP of 2-5, HBA of 1-3, HBD of 0, RB of 3-8 and 0-1 arR. Virtual docking revealed that the top 1 % of the 8,000 ZINC molecules had very tight binding affinities ranging from -10.5 kcal/mol (from 12 ZINC molevules) to -11.8 kcal/mol (ZINC04026248). Inspection of the binding interface showed that the tight binding of ZINC04026248 is attributed mainly to hydrophobic interactions with six hydrophobic amino acid residues in the binding pocket of 3NSN. The pharmacophore model derived from the binding of ZINC04026248 consisted of two hydrophobic, one aromatic, and one hydrogen acceptor. The pharmacological properties determined by iGemDock suggests that 3NSN is a good candidate as target for development of insecticide specific for control of O. furnacalis.

Source or Periodical Title

The Philippine Entomologist

ISSN

0048-3753

Volume

31

Issue

1

Page

35-46

Document Type

Article

Frequency

semi-annually

Physical Description

illustrations ; tables

Language

English

En – AGROVOC descriptors

OSTRINIA FURNACALIS; INSECTA; PEST; PEST OF PLANTS; INSECTICIDAL PROPERTIES; ZINC COMPOUNDS

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