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All Journal Indonesian Journal of Chemistry
Ajidarma Widiatmoko
Austrian-Indonesian Centre for Computational Chemistry, Faculty of Mathematics and Natural Sciences Gadjah Mada University, Sekip Utara, Yogyakarta, Indonesia 55281
Chemical Engineering, Chemistry & Bioengineering Chemistry

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QUANTITATIVE RELATIONSHIP OF ELECTRONIC STRUCTURE AND INHIBITION ACTIVITY OF CURCUMIN ANALOGS ON ETHOXYRESORUFIN o-DEALKYLATION (EROD) REACTION Harno Dwi Pranowo; Iqmal Tahir; Ajidarma Widiatmoko
Indonesian Journal of Chemistry Vol 7, No 1 (2007)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (120.597 KB) | DOI: 10.22146/ijc.21717

Abstract

Electronic structure and inhibition activity relationship study of curcumin analogs has been established for 29 curcumin analogs on Ethoxyresorufin O-Dealkylation (EROD) reaction using atomic net charge descriptor based on AM1 semiempirical calculations. The QSAR (Quantitative Structure and Activities Relationships) equation model was determined by statistical parameter from multiple regression analysis and leave-one-out cross validation method. The best QSAR equation was described:log1/IC50 = (36.726±9.028) + (92.368±27.591)qC4 + (260.114±46.029)qC7               + (45.406±9.994)qC10 – (9.287±4.034)qC15 – (8.344±3.685)qC17               – (16.993±3.457)qC18 – (237.490±46.644)qO1 + (293.293±48.749)qO2
Co-Authors Harno Dwi Pranowo Iqmal Tahir