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Harno Dwi Pranowo
Austrian-Indonesian Centre for Computational Chemistry, Universitas Gadjah Mada, Yogyakarta
Chemical Engineering, Chemistry & Bioengineering Chemistry

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QUANTITATIVE ELECTRONIC STRUCTURE - ACTIVITY RELATIONSHIPS ANALYSIS ANTIMUTAGENIC BENZALACETONE DERIVATIVES BY PRINCIPAL COMPONENT REGRESSION APPROACH Yuliana Yuliana; Harno Dwi Pranowo; Jumina Jumina; Iqmal Tahir
Indonesian Journal of Chemistry Vol 4, No 1 (2004)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (76.767 KB) | DOI: 10.22146/ijc.21876

Abstract

Quantitative Electronic Structure Activity Relationship (QSAR) analysis of a series of benzalacetones has been investigated based on semi empirical PM3 calculation data using Principal Components Regression (PCR). Investigation has been done based on antimutagen activity from benzalacetone compounds (presented by log 1/IC50) and was studied as linear correlation with latent variables (Tx) resulted from transformation of atomic net charges using Principal Component Analysis (PCA). QSAR equation was determinated based on distribution of selected components and then was analysed with PCR. The result was described by the following QSAR equation :log 1/IC50 = 6.555 + (2.177).T1 + (2.284).T2 + (1.933).T3The equation was significant on the 95% level with statistical parameters : n = 28 r = 0.766  SE  = 0.245  Fcalculation/Ftable = 3.780 and gave the PRESS result 0.002. It means that there were only a relatively few deviations between the experimental and theoretical data of antimutagenic activity.         New types of benzalacetone derivative compounds were designed  and their theoretical activity were predicted based on the best QSAR equation. It was found that compounds number 29, 30, 31, 32, 33, 35, 36, 37, 38, 40, 41, 42, 44, 47, 48, 49 and 50  have  a relatively high antimutagenic activity.
THEORETICAL STUDY OF THE EFFECT OF WATER MOLECULE ADDITION ON THE CONFORMATION OF SUBSTITUTED DIBENZO-18-CROWN-6 ETHER IN ITS COMPLEXATION WITH Na+ CATION USING SEMI EMPIRICAL METHOD MNDO/d Harno Dwi Pranowo; Tuti Hartati Siregar; Mudasir Mudasir
Indonesian Journal of Chemistry Vol 3, No 2 (2003)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (119.149 KB) | DOI: 10.22146/ijc.21894

Abstract

The effect of water molecule addition into modeling structure of complex of substituted dibenzo-18-crown-6 ether with metal ion Na+ was studied. The aim of this research is to find information about geometrical conformation of substituted DB18C6 and its selectivity to complex/coordinate metal ion Na+ in the presence of water molecule. In this research semi empirical method was used for calculation. To find the best conformation, trial and error experiments were conducted using semi empirical method available in HyperChem 6.0, finally MNDO/d method was selected. The result of geometry optimization showed that addition of water molecule improve the stability of the conformation of substituted DB18C6 and increase the selectivity of this compound to complex metal ion Na+. The presence of electron-withdrawing substituents decreased the binding energy while that of electron-donating one increase the binding energy (value of DE more negative). Cavity radii of DB18C6 in the presence of water molecule extended from 2.3 Å to 2.6 Å. This figure is almost similar to that of experimental data.
Co-Authors Iqmal Tahir Jumina Jumina Mudasir Mudasir Tuti Hartati Siregar Yuliana Yuliana