Comparative Molecular Field Analysis Study of Stilbene Derivatives Active against A549 Lung Carcinoma
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概要
- 論文の詳細を見る
A series of 43 stilbene derivatives that showed cytotoxicity against human lung carcinoma (A549) was analyzed using comparative molecular field analysis (CoMFA) for defining the hypothetic pharmacophore model. The polyoxylated stilbenes were found to be active inhibitors of tubulin polymerization. Several cis-stilbenes are structurally similar to combretastatins. However, the trans-stilbenes are assumed to be close to resveratrol found in grapes and have been reported to be potential cancer chemopreventive agents by modulating the initiation, promotion, and progression of the carcinogenic process. With several synthesized compounds that were evaluated for antitumor cytotoxicity against human lung tumor cells (A549), the stilbene derivatives were subjected to CoMFA. To perform systematic molecular modeling of these compounds, a conformational search was carried out based on the precise dihedral angle analysis of the lead compound (1p). The X-ray crystallographic structure of combretastatin A-1 was also used for defining the active conformers of the compounds. After determining the energy-minimized conformers of the lead compound (1p), CoMFA was performed using five different alignments. The three dimensional (3D)-quantitative structure-activity relationship study resulted in reasonable cross-validated, conventional r^2 values equal to 0,640 and 0.958, respectively.
- 公益社団法人日本薬学会の論文
- 2003-05-01
著者
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Lee Sang
College Of Industrial Science Chung-ang University
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KIM Sanghee
Natural Products Research Institute, College of Pharmacy, Seoul National University
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Kim S
Natural Products Research Institute College Of Pharmacy Seoul National University
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Kim Sanghee
Natural Products Research Institute College Of Pharmacy Seoul National University
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Lee Sang
College Of Agriculture And Life Sciences Kyungpook National University
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MIN Sun
College of Pharmacy, Chonnam National University
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CHO Won-Jea
College of Pharmacy, Chonnam National University
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Cho Won-jea
College Of Pharmacy And Research Institute Of Drug Development Chonnam National University
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Cho Won-jea
College Of Pharmacy Chonnam National University
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Min Sun
College Of Pharmacy Chonnam National University
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