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Int. J. Mol. Sci. 2015, 16(5), 9450-9468; doi:10.3390/ijms16059450

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

1
Department of Chemistry, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia
2
Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
3
Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA Kampus Puncak Alam, Bandar Puncak Alam 42300, Malaysia
4
Centre for Natural Products and Drug Discovery (CENAR), University of Malaya, Kuala Lumpur 50603, Malaysia
5
Institue of Biological Sciences, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia
*
Authors to whom correspondence should be addressed.
Academic Editor: Marie-Christine Bacchus
Received: 19 November 2014 / Revised: 10 February 2015 / Accepted: 17 February 2015 / Published: 27 April 2015
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
View Full-Text   |   Download PDF [499 KB, uploaded 27 April 2015]   |  

Abstract

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 (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
Keywords: Curcuma zedoaria; diterpenes; sesquiterpenes; cytotoxicity; DFT; QSAR Curcuma zedoaria; diterpenes; sesquiterpenes; cytotoxicity; DFT; QSAR
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

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.

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