期刊
MEDICINAL CHEMISTRY RESEARCH
卷 19, 期 8, 页码 902-914出版社
SPRINGER BIRKHAUSER
DOI: 10.1007/s00044-009-9237-1
关键词
Quantitative structure-activity relationship; Gene expression programming; Photocytotoxicity; Porphyrins
资金
- National Natural Science Foundation of China [20505015, 20775073, 20772113]
Photodynamic therapy (PDT) is a new medical treatment modality for cancer which employs the combination of light and a photosensitizing drug against cancerous tissue. Quantitative structure-activity relationship (QSAR) study of the photocytotoxicity of miscellaneous porphyrins with amino acid and uracil has been performed. A series of molecular descriptors have been calculated in QSAR for these photosensitizers, with selection of variables and construction of nonlinear QSAR models performed simultaneously by gene expression programming (GEP). These selected descriptors encode different aspects of the molecular structure, involving electronic, spatial, and thermodynamic effects. The main factors affecting the photocytotoxicity of the considered porphyrins have been identified.
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