Theoretical studies for molecular modeling of new camptothecin analogues

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.