Theoretical studies for molecular modeling of new camptothecin analogues
Theoretical studies for molecular modeling of new camptothecin analogues
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发表时间：
2007-06
影响因子：
0.3
通讯作者：
Sachiko Aida-Hyugaji;H. Nakagawa;J. Nomura;M. Sakurai;U. Nagashima;T. Ishikawa
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文献类型：
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作者：
Sachiko Aida-Hyugaji;H. Nakagawa;J. Nomura;M. Sakurai;U. Nagashima;T. Ishikawa
伊立替康（7-乙基-10-[4-（1-哌啶子基）-1-哌啶子基]羰氧喜树碱：CPT-11）是一种广泛使用的强效抗肿瘤药物，是在喜树碱的基础上开发的。然而，ABCG 2（BCRP/MXR/ABCP）的过表达赋予癌细胞对SN-38（即伊立替康的活性代谢物）的抗性。本研究利用分子轨道（molecular orbital，MO）和神经网络（neural network，NN）定量构效关系（QSAR）技术，对14个SN-38类似物进行了表征，并建立了ABCG 2耐药性的分子模拟平台。
Irinotecan (7-ethyl-10-[4-(1-piperidino)-1-piperidino]carbonyloxycamptothecin: CPT-11) is awidely used potent antitumor drug that is developed based on camptothecin. However, overex-pression of ABCG2 (BCRP/MXR/ABCP) confers cancer cells resistance to SN-38, that is, theactive metabolite of irinotecan. In the present study to develop a platform for the molecularmodeling to circumvent cancer drug resistance associated with ABCG2, we have characterizeda total of fourteen new SN-38 analogues by some typical properties, which were evaluated bymolecular orbital (MO) calculations and neural network (NN) QSAR technique.