Structure–cytotoxic activity relationship for the toad poison bufadienolides
書誌事項
- 公開日
- 1998-07
- 権利情報
-
- https://www.elsevier.com/tdm/userlicense/1.0/
- https://www.elsevier.com/legal/tdmrep-license
- DOI
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- 10.1016/s0968-0896(98)00067-4
- 公開者
- Elsevier BV
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説明
The toad poison bufadienolides including natural and derivatized compounds were tested for their cytotoxic effects on primary liver carcinoma cells PLC/PRF/5 and their structure-cytotoxic activity relationships were studied. For this study, a ligand-binding model was developed by using a pharmacophore mapping program, Distance Comparisons (DISCO). The structural features that are common to the 3D structures of active bufadienolides were identified to provide approach to a 3D QSAR method by using Comparative Molecular Field Analysis (CoMFA) study and to correlate the steric and electrostatic fields of the molecules to their activities. A valuable model which enables prediction of their activities was obtained from the CoMFA analysis, which may be employed for the drug designs of new bufadienolide analogues.
収録刊行物
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- Bioorganic & Medicinal Chemistry
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Bioorganic & Medicinal Chemistry 6 (7), 1103-1115, 1998-07
Elsevier BV