| چکیده انگلیسی مقاله |
In this study, three-dimensional structures of caspase 3, mucosal addressin cell adhesion molecule 1(MADCAM 1), and nuclear factor NF-kappa-B-p105 subunit (proteins of breast cancer cell line) were constructed, and their binding interaction between proteins and curcumin were studied through molecular docking approach. The proteins were created using Swiss model and viewed by PyMol software. The physical and chemical properties of the proteins were analyzed by Expasy's ProtParam Proteomics server. Besides, the secondary structures of the proteins were analyzed by SOPMA (Self Optimized Prediction Method with Alignment) server. After that, they were evaluated by PROCHECK, ProQ, ERRAT, and Verify 3D analysis. Lastly, the proteins of breast cancer cell lines were docked with curcumin using BSP-Slim server. All protein structures had good quality and within the acceptable range. The curcumin showed the binding energy with caspase 3, MADCAM 1, and nuclear factor NF-kappa-B-p105 subunit at 4.140, 7.201, and 3.165 kcal/mol, respectively. The nuclear factor NF-kappa-B-p105 subunit had the strongest bond with curcumin. Curcumin can be a potential drug for breast cancer treatment and worth further investigation in laboratory experiments. |