Yoğunluk Fonksiyonel Teori Temelli Kantitatif Yapı-Etki Analizleri (QSAR): Kumarin Moleküllerinin Karbonik Anhidraz Enzimine Karşı İnhibisyon Etkisinin Modellenmesi

In this study present DFT (Density Functional Theory) based QSAR (Quantitative Structure Activity Relationship) models that demonstrate the correlations between calculated molecular descriptors and the experimental inhibition constant (Ki) data of more than fifty derivatives of coumarin, sulfo coumarin and nonsulfo coumarin measured against Carbonic anhydrase isoforms IX (CA IX) and II (CA II). 3D structures of coumarins have been calculated by Gaussian 09. These structures, was loaded into the Codessa 3 programme, and many moleculer descriptor values calculated and experimentally measured the correlation between biological activity with Multi Linear Regression Analysis was performed. The sulfo coumarin model for CA IX, statistically the most significant one which comprises physically interpretable molecular descriptors is a five-parameter linear equation with the statistical values N=17, R2=0.943, Q2=0.872, F=44.586 ve Rext2=0.99. Keywords: Coumarin, Carbonic Anyhrase, DFT, QSAR, Multi Linear Regression Analysis.