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Exploring Structure-Activity Relationships for the In vitro Cytotoxicity of Alkylphenols (APs) toward HeLa Cell
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  • Exploring Structure-Activity Relationships for the In vitro Cytotoxicity of Alkylphenols (APs) toward HeLa Cell
  • Exploring Structure-Activity Relationships for the In vitro Cytotoxicity of Alkylphenols (APs) toward HeLa Cell
저자명
Kim. Myung-Gil,Shin. Hye-Seoung,Kim. Jae-Hyoun
간행물명
Molecular & cellular toxicology
권/호정보
2009년|5권 1호|pp.14-22 (9 pages)
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대한독성유전단백체학회
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정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

In vitro cytotoxicity of 23 alkyl phenols (APs) on human cervical cancer cell lines (HeLa) was determined using the lactate dehydrogenase (LDH) cytotoxicity assay. Two different sets of descriptors were used to construct the calibration model based on Genetic Algorithm-Multiple Linear Regression (GA-MLR) based on the experimental data. A statistically robust Structure-Activity Relationships (QSAR) model was achieved ($R^2$=95.05%, $Q^2_{LOO}$=91.23%, F=72.02 and SE= 0.046) using three Dragon descriptors based on Me (0D-Constitutional descriptor), BELp8 (2D-Burden eigenvalue descriptor) and HATS8p (3D-GETAWAY descriptor). However, external validation could not fully prove its validity of the selected QSAR in characterization of the cytotoxicity of APs towards HeLa cells. Nevertheless, the cytotoxicity profiles showed a finding that 4-n-octylphenol (4-NOP), 4-tert-octyl-phenol (4-TOP), 4-n-nonylphenol (4-NNP) had a more potent cytotoxic effect than other APs tested, inferring that increased length and molecular bulkiness of the substituent had important influence on the LDH cytotoxicity.