Helda Wika Amini
Department of Chemical Engineering, University of Jember, Indonesia 68121

Istiqomah Rahmawati
Department of Chemical Engineering, University of Jember, Indonesia 68121

Rizki Fitria Darmayanti
Department of Chemical Engineering, University of Jember, Indonesia 68121

Boy Arief Fachri
Department of Chemical Engineering, University of Jember, Indonesia 68121

DOI: https://doi.org/10.19184/jobc.v1i1.109       

ABSTRACT
Quantitative structure-activity relationship (QSAR) has been studied for ferulic acid derivatives to determine the QSAR model able to predict anticancer. As the subject of this research was a set of experimentally calculated IC50 value data of 6 ferulic acid derivatives against cervical cancer cells (HELA). QSAR analysis was based on multilinear regression calculation on fitting subset using log (1/IC50) as the dependent variable, and dipole moment, partition coefficient in the n-octanol/water, and atomic net charges of the aromatic carbons as independent variables. The values of the descriptors were obtained from semiempirical PM3 quantum mechanics calculation. The relationship between log (1/IC50) and the descriptors was described by the result in the QSAR model. The QSAR model for ferulic acid derivatives against HELA cell lines was developed with the statistical parameters of R=0.998; R2=0.999; SE=0.00857; and F=394. The calculated log (1/IC50) using QSAR Hansch Model for ferulic acid derivatives have excellent agreement with experimental data of Log (1/IC50).

Keywords: QSAR study, ferulic acid derivatives, descriptors

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