Quantum chemical quantitative structure activity studies of anticancer activity of Aldohexose chloroethylnitrosourea Analogs
Quantitative structure activity relationship involving 18 aldohexose chloroethylnitrosourea compounds having anticancer activity against Ip-Implanted Murine L1210 Lymphoid Leukemia, is investigated using semi-empirical quantum chemical AM1 methods. Quantum chemical methods are used to calculate...
| Main Authors: | , , |
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| Format: | Conference or Workshop Item |
| Language: | English |
| Published: |
2010
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| Subjects: | |
| Online Access: | http://irep.iium.edu.my/4099/ http://irep.iium.edu.my/4099/ http://irep.iium.edu.my/4099/4/ICAST2010_QSAR_%282%29.pdf |
| Summary: | Quantitative structure activity relationship involving 18 aldohexose chloroethylnitrosourea compounds having anticancer activity against Ip-Implanted Murine L1210 Lymphoid Leukemia, is investigated using semi-empirical quantum chemical AM1 methods.
Quantum chemical methods are used to calculate several electronic and molecular properties of these compounds and these properties are used to obtain the best QSAR using statistical procedures. A best QSAR with correlation coefficient of R2 = 0.7270 is established with four theoretical molecular descriptors. The QSAR obtained in our study can be used to predict the anticancer activity of new aldohexose chloroethylnitrosourea analogs, without resorting to any experimental studies.
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