A quantum chemical and statistical study of cytotoxic activity of compounds isolated from Curcuma zedoaria

Omer Abdalla Ahmed Hamdi; El Hassane Anouar; Jamil A. Shilpi; Zuhra Bashir Khalifa Al Trabolsy; Sharifuddin Bin Md Zain; Nur Shahidatul Shida Zakaria; Mohd Zulkefeli; Jean Frédéric F. Weber; Sri Nurestri A. Malek; Syarifah Nur Syed Abdul Rahman; Khalijah Awang

doi:10.3390/ijms16059450

A quantum chemical and statistical study of cytotoxic activity of compounds isolated from Curcuma zedoaria

Omer Abdalla Ahmed Hamdi, El Hassane Anouar, Jamil A. Shilpi, Zuhra Bashir Khalifa Al Trabolsy, Sharifuddin Bin Md Zain, Nur Shahidatul Shida Zakaria, Mohd Zulkefeli, Jean Frédéric F. Weber, Sri Nurestri A. Malek, Syarifah Nur Syed Abdul Rahman, Khalijah Awang

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

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.

Original language	English
Pages (from-to)	9450-9468
Number of pages	19
Journal	International Journal of Molecular Sciences
Volume	16
Issue number	5
DOIs	https://doi.org/10.3390/ijms16059450
State	Published - 27 Apr 2015
Externally published	Yes

Keywords

Curcuma zedoaria
Cytotoxicity
DFT
Diterpenes
QSAR
Sesquiterpenes

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.3390/ijms16059450

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Hamdi, O. A. A., Anouar, E. H., Shilpi, J. A., Al Trabolsy, Z. B. K., 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. (2015). A quantum chemical and statistical study of cytotoxic activity of compounds isolated from Curcuma zedoaria. International Journal of Molecular Sciences, 16(5), 9450-9468. https://doi.org/10.3390/ijms16059450

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title = "A quantum chemical and statistical study of cytotoxic activity of compounds isolated from Curcuma zedoaria",

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.",

keywords = "Curcuma zedoaria, Cytotoxicity, DFT, Diterpenes, QSAR, Sesquiterpenes",

author = "Hamdi, \{Omer Abdalla Ahmed\} and Anouar, \{El Hassane\} and Shilpi, \{Jamil A.\} and \{Al Trabolsy\}, \{Zuhra Bashir Khalifa\} and Zain, \{Sharifuddin Bin Md\} and Zakaria, \{Nur Shahidatul Shida\} and Mohd Zulkefeli and Weber, \{Jean Fr{\'e}d{\'e}ric F.\} and Malek, \{Sri Nurestri A.\} and Rahman, \{Syarifah Nur Syed Abdul\} and Khalijah Awang",

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year = "2015",

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doi = "10.3390/ijms16059450",

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AU - Al Trabolsy, Zuhra Bashir Khalifa

AU - Zain, Sharifuddin Bin Md

AU - Zakaria, Nur Shahidatul Shida

AU - Zulkefeli, Mohd

AU - Weber, Jean Frédéric F.

AU - Malek, Sri Nurestri A.

AU - Rahman, Syarifah Nur Syed Abdul

AU - Awang, Khalijah

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N2 - 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.

AB - 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.

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KW - QSAR

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A quantum chemical and statistical study of cytotoxic activity of compounds isolated from Curcuma zedoaria

Abstract

Keywords

UN SDGs

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