A Quantum Chemical and Statistical Study of Cytotoxic Activity of Compounds Isolated from Curcuma zedoaria
| Autor: | Zuhra Bashir Khalifa Al Trabolsy, Nur Shahidatul Shida Zakaria, Khalijah Awang, Sharifuddin M. Zain, Omer Abdalla Ahmed Hamdi, Sri Nurestri Abd Malek, Jean-Frédéric F. Weber, Syarifah Nur Syed Abdul Rahman, Jamil A. Shilpi, Mohd Zulkefeli, El Hassane Anouar |
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| Jazyk: | angličtina |
| Rok vydání: | 2015 |
| Předmět: |
Phytochemicals
Quantitative Structure-Activity Relationship DFT lcsh:Chemistry sesquiterpenes Cluster Analysis Cytotoxicity skin and connective tissue diseases lcsh:QH301-705.5 Spectroscopy Principal Component Analysis biology Molecular Structure Chemistry QSAR diterpenes General Medicine Curcuma zedoaria Computer Science Applications Principal component analysis MCF-7 Cells cytotoxicity Regression Analysis Density functional theory HT29 Cells Quantitative structure–activity relationship Stereochemistry Catalysis Article Inorganic Chemistry Inhibitory Concentration 50 food Curcuma Cell Line Tumor Linear regression Human Umbilical Vein Endothelial Cells Molecule Humans Physical and Theoretical Chemistry Molecular Biology neoplasms Organic Chemistry biology.organism_classification food.food lcsh:Biology (General) lcsh:QD1-999 Linear Models Quantum Theory Calcium Drug Screening Assays Antitumor |
| Zdroj: | International Journal of Molecular Sciences International Journal of Molecular Sciences, Vol 16, Iss 5, Pp 9450-9468 (2015) Volume 16 Issue 5 Pages 9450-9468 |
| ISSN: | 1422-0067 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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