A Quantum Chemical and Statistical Study of Cytotoxic Activity of Compounds Isolated from Curcuma zedoaria
AbstractA 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 (R2) 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. View Full-Text
- Supplementary File 1:
Supplementary Information (PDF, 6239 KB)
Share & Cite This Article
Hamdi, O.A.A.; Anouar, E.H.; Shilpi, J.A.; Trabolsy, Z.B.K.A.; Zain, S.B.M.; Zakaria, N.S.S.; Zulkefeli, M.; Weber, J.-F.F.; Malek, S.N.A.; Rahman, S.N.S.A.; Awang, K. A Quantum Chemical and Statistical Study of Cytotoxic Activity of Compounds Isolated from Curcuma zedoaria. Int. J. Mol. Sci. 2015, 16, 9450-9468.
Hamdi OAA, Anouar EH, Shilpi JA, Trabolsy ZBKA, Zain SBM, Zakaria NSS, Zulkefeli M, Weber J-FF, Malek SNA, Rahman SNSA, Awang K. A Quantum Chemical and Statistical Study of Cytotoxic Activity of Compounds Isolated from Curcuma zedoaria. International Journal of Molecular Sciences. 2015; 16(5):9450-9468.Chicago/Turabian Style
Hamdi, Omer A.A.; Anouar, El H.; Shilpi, Jamil A.; Trabolsy, Zuhra B.K.A.; Zain, Sharifuddin B.M.; Zakaria, Nur S.S.; Zulkefeli, Mohd; Weber, Jean-Frédéric F.; Malek, Sri N.A.; Rahman, Syarifah N.S.A.; Awang, Khalijah. 2015. "A Quantum Chemical and Statistical Study of Cytotoxic Activity of Compounds Isolated from Curcuma zedoaria." Int. J. Mol. Sci. 16, no. 5: 9450-9468.