Indonesian Journal of Chemistry
Vol 14, No 1 (2014)

QSAR Study of Insecticides of Phthalamide Derivatives Using Multiple Linear Regression and Artificial Neural Network Methods

Adi Syahputra (Austrian-Indonesian Centre (AIC) for Computational Chemistry, Universitas Gadjah Mada, Sekip Utara Yogyakarta 55281)
Mudasir Mudasir (Austrian-Indonesian Centre (AIC) for Computational Chemistry, Universitas Gadjah Mada, Sekip Utara Yogyakarta 55281
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281)

Nuryono Nuryono (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281)
Anifuddin Aziz (Computer Sciences Study Program, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281)
Iqmal Tahir (Austrian-Indonesian Centre (AIC) for Computational Chemistry, Universitas Gadjah Mada, Sekip Utara Yogyakarta 55281
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281)



Article Info

Publish Date
01 Mar 2014

Abstract

Quantitative structure activity relationship (QSAR) for 21 insecticides of phthalamides containing hydrazone (PCH) was studied using multiple linear regression (MLR), principle component regression (PCR) and artificial neural network (ANN). Five descriptors were included in the model for MLR and ANN analysis, and five latent variables obtained from principle component analysis (PCA) were used in PCR analysis. Calculation of descriptors was performed using semi-empirical PM6 method. ANN analysis was found to be superior statistical technique compared to the other methods and gave a good correlation between descriptors and activity (r2 = 0.84). Based on the obtained model, we have successfully designed some new insecticides with higher predicted activity than those of previously synthesized compounds, e.g.2-(decalinecarbamoyl)-5-chloro-N’-((5-methylthiophen-2-yl)methylene) benzohydrazide, 2-(decalinecarbamoyl)-5-chloro-N’-((thiophen-2-yl)-methylene) benzohydrazide and 2-(decaline carbamoyl)-N’-(4-fluorobenzylidene)-5-chlorobenzohydrazide with predicted log LC50 of 1.640, 1.672, and 1.769 respectively.

Copyrights © 2014






Journal Info

Abbrev

ijc

Publisher

Subject

Chemical Engineering, Chemistry & Bioengineering Chemistry

Description

Indonesian Journal of Chemistry is an International, peer-reviewed, open access journal that publishes original research articles, review articles, as well as short communication in all areas of chemistry including applied chemistry. The journal is accredited by The Ministry of Research, Technology ...