Croatica Chemica Acta, Vol. 80 No. 2, 2007.
Conference paper
Theoretical Studies for Molecular Modeling of New Camptothecin Analogues
Sachiko Aida-Hyugaji
Hiroshi Nakagawa
Jumma Nomura
Minoru Sakurai
Umpei Nagashima
Toshihisa Ishikawa
Abstract
Irinotecan (7-ethyl-10-[4-(1-piperidino)-1-piperidino carbonyloxycamptothecin: CPT-11) is a widely used potent antitumor drug that is developed based on camptothecin. However, overexpression of ABCG2 (BCRP/MXR/ABCP) confers cancer cells resistance to SN-38, that is, the active metabolite of irinotecan. In the present study to develop a platform for the molecular modeling to circumvent cancer drug resistance associated with ABCG2, we have characterized a total of fourteen new SN-38 analogues by some typical properties, which were evaluated by molecular orbital (MO) calculations and neural network (NN) QSAR technique.
Keywords
camptothecin; ABCG2; neural network analysis; molecular orbital calculation
Hrčak ID:
12868
URI
Publication date:
12.6.2007.
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