فاطمه فهميده پل بندي

Quantitative structure-activity relationship (QSAR) is an advantageous way to predict the best performance of compounds utilized in the treatment of cancer. In this article, three data sets were collected including porphyrin and phthalocyanine compounds used in the treatment of liver cancer and colon cancer (Hepg-2 and HT-29 cell lines). Two of them are related to the eva‎luated compounds in the photodynamic therapy and chemotherapy of liver cancer and the third data set is related to the photodynamic therapy of colon cancer. the IC50 parameter was considered as an indicator of the cytotoxic effect of these compounds on cancer cells. By using Dragon software, required descriptors were obtained for our collected structures. a linear QSAR model was achieved for predicting toxicity based on structure and other descriptors by Weka, SPSS and Minitab. During this modeling we used 97 structures (train set=78, test set=19, R2=0.996 and RMSE= 0.0085) for chemotherapy of liver cancer. To calculate the photodynamic therapy model, the structures were divided into planar structures and structures with axial ligands. Each group of structures was modeled separately. Finally, 87 planar structures (train set=71, test set=16, R2=0.855 and RMSE= 0.093) and 45 structures with axial ligands structures (train set=36, test set=9, R2=0.844 and RMSE= 0.0693) was used in the modeling of liver cancer photodynamic therapy. Similarly, 53 planar structures (train set=44, test set=9, R2=0.871 and RMSE= 0.9305) and 39 structures with axial ligands structures (train set=31, test set=9, R2=0.962 and RMSE=0.528) was used to colorectal cancer photodynamic therapy modelling. Also, the activity and biological toxicity of all the structures were predicted by the software. Using the Molegro Virtual Docker software, the interaction between structures and their target protein was simulated and as a result of this docking, the Moldock score of all the structures was calculated. Based on the obtained results, new structures were designed and their activity and interaction energy were calculated.

سرطان , مدلسازي , كبد , روده ي بزرگ , پورفيرين , فتالوسيانين , داكينگ

cancer , modeling , QSAR , docking , porphyrin , phthalocyanine , liver , colorectal

fateme fahmide polbandi

alireza akbarzade