Structure-cytotoxic activity relationship for the toad poison bufadienolides
| Autor: | Hideji Itokawa, Mariko Katsuyama, Masuo Inoue, Koichi Takeya, George R. Pettit, Hiroshi Morita, Toshiaki Segawa, Nobuyo Nandachi, Hirofumi Hashima, Ayako Yukita, Yoshiaki Kamano, Ayano Kotake, Kyoko Saitou |
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| Rok vydání: | 1998 |
| Předmět: |
Models
Molecular Quantitative structure–activity relationship Stereochemistry Clinical Biochemistry Pharmaceutical Science Antineoplastic Agents Toad Bufadienolide Field analysis Biochemistry chemistry.chemical_compound Inhibitory Concentration 50 Structure-Activity Relationship biology.animal Drug Discovery Tumor Cells Cultured Structure–activity relationship Cytotoxic T cell Molecular Biology biology Organic Chemistry Liver Neoplasms Bufanolides Primary Liver Carcinoma chemistry Molecular Medicine Pharmacophore Drug Screening Assays Antitumor Cell Division |
| Zdroj: | Bioorganicmedicinal chemistry. 6(7) |
| ISSN: | 0968-0896 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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