Article Per Year (5 Year)
p-Index From 2020 - 2025
0
P-Index
This Author published in this journals
All Journal Indonesian Journal of Chemistry
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
Chemical Engineering, Chemistry & Bioengineering Chemistry

Published : 1 Documents Claim Missing Document
Claim Missing Document
Check
Articles

Found 1 Documents
Search

 1 
QSAR Study of Insecticides of Phthalamide Derivatives Using Multiple Linear Regression and Artificial Neural Network Methods Adi Syahputra; Mudasir Mudasir; Nuryono Nuryono; Anifuddin Aziz; Iqmal Tahir
Indonesian Journal of Chemistry Vol 14, No 1 (2014)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (340.919 KB) | DOI: 10.22146/ijc.21273

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.
Co-Authors Adi Syahputra Anifuddin Aziz Mudasir Mudasir Nuryono Nuryono