Quantitative Structure-Activity Relationship Analysis of Xanthone Derivates as Cytotoxic Agents in Liver Cancer Cell Line HepG2
Journal Title: Molekul - Year 2016, Vol 11, Issue 1
Abstract
The study of xanthone derivatives as cytotoxic agents in cancer is increasing. This study was conducted to explore the Quantitative Structure-Activity Relationship (QSAR) of xanthones as cytotoxic agents in HepG2 cells, to find compounds with better potency. The data set were taken from the previous study, involving 26 xanthone derivates and their cytotoxic activities in Inhibitory Concentration 50% (IC50). The parameters (descriptors) were obtained from quantum mechanics calculation using semiempirical AM1 method and QSAR models determined with principle component regression, with log (1/IC50) as a dependent variable and five latent variables as independent variables. From the 26 main descriptors, PCR reduced them to five latent variables (1st– 5th LV). The QSAR analysis gave the best model as follows: log (1/IC50) = 4.592 – 0.204 LV1 + 0.295 LV2 + 0.028 LV3 (n = 26, r = 0.571, SE = 0.234, Fcount/Ftable ratio = 1.165, PRESS value = 3.766). The study concluded that the descriptors contributed to anticancer activity were volume, mass, surface area, log P, dipole moment, HOMO energy, LUMO energy, and atomic net charge of some atoms. Modifications of substitution that would contribute to cytotoxic activity can be performed at phenyl ring A and C, but not at B.
Authors and Affiliations
Isnatin Miladiyah, Iqmal Tahir, Jumina Jumina, Sofia Mubarika, Mustofa Mustofa
Keywords
Related Articles
- EP ID EP609552
- DOI 10.20884/1.jm.2016.11.1.203
- Views 81
- Downloads 0
Expression of Recombinant Antibody Fragment, Anti BNP-SCFV on the Periplasm of Escherichia Coli for the Detection of Heart Failure
Basic natriuretic peptide (BNP) is a polypeptide hormone consist of 32 amino acids that secreted by the heart ventricle to respond the excessive stretching of heart muscle cells. BNP can be used as prognostic marker for...
Density Functional Study on Benzene, Toluene, Ethylbenzene and Xylene Adsorptions on ZnO(100) Surface
We study the interaction between benzene, toluene, ethylbenzene and xylene (BTEX) molecules with ZnO(100) surface by means of density functional theory-based calculations. We find that these interactions result in the ph...
The Study of Artemisinin Content in Callus Artemisia annua L. Cultures Elicited with Endophytic Fungi Aspergillus sp.
Artemisinin, is a sesquiterpene lactone which is originally extracted from the medicinal plant Artemisia annua L. Artemisinin is a very effective antimalarial agent, however it is produced in very low amounts in plants....
Extraction of Cellulose from Kepok Banana Peel (Musa parasidiaca L.) for Adsorption Procion Dye
The aim of the research was to extract a cellulose from kepok banana peel (Musa parasidiaca L.) and application to removal Procion dye. The extracted cellulose was prepared by dewaxing process to releasing of lignin, ble...
Preparation of Copper Oxide Nanostructure Thin Film For Carbon Monoxide Gas Sensor
This work reports the synthesis of nanostructure of CuO thin film using dip coating and chemical bath deposition method. Seed layer was deposited by dip coating method using zinc nitrate as a precursor. The CuO nanostruc...