Kamano Yoshiaki, Yamashita Ayano, Nogawa Toshihiko, Morita Hiroshi, Takeya Koichi, Itokawa Hideji, Segawa Toshiaki, Yukita Ayako, Saito Kyoko, Katsuyama Mariko, Pettit George R
Faculty of Science, Kanagawa University, 2946 Tsuchiya, Hiratsuka, Kanagawa 259-1293, Japan.
J Med Chem. 2002 Dec 5;45(25):5440-7. doi: 10.1021/jm0202066.
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.
定量构效关系（QSAR）分析已被用于确定增强从中国药物蟾酥（及其他来源）中提取的所选蟾蜍二烯羟酸内酯对原发性肝癌细胞系PLC/PRF/5（PLC）及其衍生的秋水仙碱耐药系（COL）抑制活性的基本结构要求。使用比较分子场分析（CoMFA）方法研究了蟾蜍二烯羟酸内酯拟药效团的可变取代基域。获得了具有相当预测能力的模型。此外，CoMFA结果与先前提出的亲本PLC系的药效团蟾蜍二烯羟酸内酯模型吻合良好。
