Structure-cytotoxic activity relationship for the toad poison bufadienolides

Yoshiaki Kamano, Ayano Kotake, Hirofumi Hashima, Masuo Inoue, Hiroshi Morita, Koichi Takeya, Hideji Itokawa, Nobuyo Nandachi, Toshiaki Segawa, Ayako Yukita, Kyoko Saitou, Mariko Katsuyama, George Pettit

Research output: Contribution to journalArticlepeer-review

117 Scopus citations


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. Copyright (C) 1998 Elsevier Science Ltd.

Original languageEnglish (US)
Pages (from-to)1103-1115
Number of pages13
JournalBioorganic and Medicinal Chemistry
Issue number7
StatePublished - Jul 1998

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Medicine
  • Molecular Biology
  • Pharmaceutical Science
  • Drug Discovery
  • Clinical Biochemistry
  • Organic Chemistry


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