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

International Journal of Molecular Sciences

Omer Abdalla Ahmed Hamdi⁴  El Hassane Anouar¹  Jamil A. Shilpi²  Zuhra Bashir Khalifa Al Trabolsy⁵  Sharifuddin Bin Md Zain⁴  Nur Shahidatul Shida Zakaria⁵  Mohd Zulkefeli⁵  Jean-Frຝéric F. Weber⁵  Sri Nurestri A. Malek³  Syarifah Nur Syed Abdul Rahman³  Khalijah Awang⁴ 

[1] Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;Centre for Natural Products and Drug Discovery (CENAR), University of Malaya, Kuala Lumpur 50603, Malaysia; E-Mail:;Institue of Biological Sciences, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia; E-Mails:;Department of Chemistry, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia; E-Mails:;Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA Kampus Puncak Alam, Bandar Puncak Alam 42300, Malaysia; E-Mails:

关键词: Curcuma zedoaria;    diterpenes;    sesquiterpenes;    cytotoxicity;    DFT;    QSAR;   

DOI  :  10.3390/ijms16059450

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2015 by the authors; licensee MDPI, Basel, Switzerland.