A Quantum Chemical and Statistical Study of Cytotoxic Activity of Compounds Isolated from Curcuma zedoaria.
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.
Department of Chemistry, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia. omerhamdi2001@hotmail.com.
Omer Abdalla Ahmed
OA
Hamdi
Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia. anouarelhassane@yahoo.fr.|Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA Kampus Puncak Alam, Bandar Puncak Alam 42300, Malaysia. anouarelhassane@yahoo.fr.
El Hassane
el H
Anouar
Centre for Natural Products and Drug Discovery (CENAR), University of Malaya, Kuala Lumpur 50603, Malaysia. jamilshilpi@yahoo.com.
Jamil A
JA
Shilpi
Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA Kampus Puncak Alam, Bandar Puncak Alam 42300, Malaysia. zuhrabasher@yahoo.com.
Zuhra Bashir Khalifa Al
ZB
Trabolsy
Department of Chemistry, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia. smzain@um.edu.my.
Sharifuddin Bin Md
SB
Zain
Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA Kampus Puncak Alam, Bandar Puncak Alam 42300, Malaysia. nursha8760@puncakalam.uitm.edu.my.
Nur Shahidatul Shida
NS
Zakaria
Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA Kampus Puncak Alam, Bandar Puncak Alam 42300, Malaysia. mzmj@salam.uitm.edu.my.
Mohd
M
Zulkefeli
Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA Kampus Puncak Alam, Bandar Puncak Alam 42300, Malaysia. jffweber@puncakalam.uitm.edu.my.
Jean-Frédéric F
JF
Weber
Institue of Biological Sciences, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia. srimalek@um.edu.my.
Sri Nurestri A
SN
Malek
Institue of Biological Sciences, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia. snsar_attas@yahoo.com.
Syarifah Nur Syed Abdul
SN
Rahman
Department of Chemistry, Faculty of Science, University of Malaya, Kuala Lumpur 50603, Malaysia. Khalijah@um.edu.my.|Centre for Natural Products and Drug Discovery (CENAR), University of Malaya, Kuala Lumpur 50603, Malaysia. Khalijah@um.edu.my.
Khalijah
K
Awang
D002118:Calcium / Q000737:chemistry; D045744:Cell Line, Tumor; D016000:Cluster Analysis; D030024:Curcuma / Q000737:chemistry*; D004354:Drug Screening Assays, Antitumor; D019073:HT29 Cells / Q000187:drug effects; D061307:Human Umbilical Vein Endothelial Cells / Q000187:drug effects; D006801:Humans; D020128:Inhibitory Concentration 50; D016014:Linear Models; D061986:MCF-7 Cells / Q000187:drug effects; D015394:Molecular Structure; D064209:Phytochemicals / Q000737:chemistry*; D025341:Principal Component Analysis; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory; D012044:Regression Analysis; D012717:Sesquiterpenes / Q000737:chemistry
D064209:Phytochemicals; D012717:Sesquiterpenes; D002118:Calcium