QSAR evaluation of the Ch'an Su and related bufadienolides against the colchicine-resistant primary liver carcinoma cell line PLC/PRF/5(1).
QSAR analysis has been used to identify the essential structural requirements for increasing the inhibitory activities of selected bufadienolides from the Chinese drug Ch'an Su (and other sources) against the primary liver carcinoma cell line PLC/PRF/5 (PLC) and the derived colchicine-resistant line (COL). The variable substituent domain of the proposed pharmacophore of the bufadienolides was investigated using a Comparative Molecular Field Analysis (CoMFA) approach. A model with considerable predictive ability was obtained. In addition, the CoMFA results agreed well with the pharmacophore bufadienolide model for the parent PLC line proposed earlier.
Kamano
Yoshiaki
Y
Faculty of Science, Kanagawa University, 2946 Tsuchiya, Hiratsuka, Kanagawa 259-1293, Japan.
Yamashita
Ayano
A
Nogawa
Toshihiko
T
Morita
Hiroshi
H
Takeya
Koichi
K
Itokawa
Hideji
H
Segawa
Toshiaki
T
Yukita
Ayako
A
Saito
Kyoko
K
Katsuyama
Mariko
M
Pettit
George R
GR
D000970:Antineoplastic Agents / Q000737:chemistry / Q000494:pharmacology*; D002018:Bufanolides / Q000737:chemistry / Q000494:pharmacology*; D003078:Colchicine / Q000494:pharmacology*; D019008:Drug Resistance, Neoplasm; D004354:Drug Screening Assays, Antitumor; D006801:Humans; D008113:Liver Neoplasms; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D014407:Tumor Cells, Cultured
D000970:Antineoplastic Agents; D002018:Bufanolides; C095591:chan su; D003078:Colchicine