Open AccessQuantitative Structure-Activity Relationship Study of Curcumin Analogues as Anti-proliferative Agents of Human Prostate Cancer Cell Line (PC-3)
Author(s) -
Andrea Marie M. Reyes,
Junie B. Billones
Publication year - 2013
Publication title -
kimika
Language(s) - English
Resource type - Journals
eISSN - 2508-0911
pISSN - 0115-2130
DOI - 10.26534/kimika.v24i1.8-17
Subject(s) - curcumin , quantitative structure–activity relationship , loo , polarizability , linear regression , chemistry , derivative (finance) , cancer cell lines , prostate cancer , stereochemistry , biological system , cancer , molecule , cancer cell , biology , computer science , medicine , organic chemistry , biochemistry , machine learning , financial economics , economics
A quantitative structure-activity relationship (QSAR) study has been performed on curcumin analogues in order to establish the effect of variation of structural, electronic and topological properties on the anti-proliferative activity against prostate cancer cell line PC-3. The structure-based properties were calculated by the use of Hyperchem® and Dragon® softwares and the multi-linear regression equations were generated by the use of SPSS® software. Six models of PC-3 activity have been developed according to the types of QSAR descriptors. All models were cross-validated using leave-one-out (LOO) method. The models indicate that a more potent curcumin derivative against PC-3 should have smaller surface area, greater volume, lower polarizability, and fewer oxygen and multiple bonds.