A Quantum Chemical and Statistical Study of Cytotoxic Activity of Compounds Isolated from Curcuma zedoaria

作者：Hamdi Omer Abdalla Ahmed; Anouar El Hassane^*; Shilpi Jamil A; Al Trabolsy Zuhra Bashir Khalifa; Zain Sharifuddin Bin Md; Zakaria Nur Shahidatul Shida; Zulkefeli Mohd; Weber Jean Frederic F; Malek Sri Nurestri A; Rahman Syarifah Nur Syed Abdul; Awang Khalijah

来源：International Journal of Molecular Sciences, 2015, 16(5): 9450-9468.

DOI：10.3390/ijms16059450

• Curcuma zedoaria
• diterpenes
• sesquiterpenes
• cytotoxicity
• DFT
• QSAR

A series of 21 compounds isolated from Curcuma zedoaria was subjected to cytotoxicity test against MCF7; Ca Ski; PC3 and HT-29 cancer cell lines; and a normal HUVEC cell line. To rationalize the structure-activity relationships of the isolated compounds; a set of electronic; steric and hydrophobic descriptors were calculated using density functional theory (DFT) method. Statistical analyses were carried out using simple and multiple linear regressions (SLR; MLR); principal component analysis (PCA); and hierarchical cluster analysis (HCA). SLR analyses showed that the cytotoxicity of the isolated compounds against a given cell line depend on certain descriptors; and the corresponding correlation coefficients (R-2) vary from 0%-55%. MLR results revealed that the best models can be achieved with a limited number of specific descriptors applicable for compounds having a similar basic skeleton. Based on PCA; HCA and MLR analyses; active compounds were classified into subgroups; which was in agreement with the cell based cytotoxicity assay.

• 出版日期2015-5