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QSAR Study of Chromenes & Carboxamides as Anti-Breast Cancer Drugs

Khoda Bandeloo, Akram | 2010

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 40665 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Jalaly Heravi, Mahdi
  7. Abstract:
  8. Breast Cancer is considered one of the most common cancers among Iranian women. Every year, seven thousands women start suffering from this disease. Since 70 percent of this patients live over 5 years, after this disease starts, there are 70 thousands women who are suffering from the cancer. The average age of getting the disease in Iran is 5 years lower than that of the global level. Studies show that compound containing Chromene and Carboxamides are appropriate candidates for preventing breast cancer. One of the most important fields of researches in Chemistry and Bio-Chemistry is QSAR which is used to relate the structure of molecules to their activities. In this study, molecular properties of above mentioned compounds which are described by certain descriptors are related to their biological activities. In the present contribution, a QSAR model for 71 molecules (Chromene and Carboxamides) is presented. By the use of Stepwise-MLR, it was possible to obtain a reasonable model starting with 1200 variables. This model was able to predict 88% of the results correctly. In order to obtain a non-linear model we used artificial neural networks and the result was a 4-variable model which its inputs were selected by MLR. This model was able to predict 97% of results correctly. Another 6-variable model was obtained by GA with the R2=0.93. Comparison between the developed models showed a slight advantage of MLR-ANN over MLR and GA-ANN in this case.
  9. Keywords:
  10. Monte Carlo Method ; Artificial Neural Network ; Genetic Algorithm ; Breast Cancer ; Chromenes ; Carboxamides

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