Abstract :

Breast cancer is one of the biggest contributors to death in the world. Several treatment methods such as chemotherapy, hormonal therapy, radiation therapy, and surgery have shown side effects and resistance to breast cancer. Bioactive compounds are now an alternative in the development of drugs for breast cancer. Pearl grass is one of the plants reported to contain bioactive compounds that have inhibitory activity against breast cancer cells, namely ursolic acid. Most reports describe modifications of groups on its structure increasing the potential of ursolic acid as a breast cancer drug. This study aims to develop breast cancer drugs with raw materials of ursolic acid derivative compounds that are modified on the active side with groups that play an important role as anticancer using the Quantitative Structure and Activity Relationship (QSAR) method and molecular docking. The QSAR descriptors used are hydrophobic, steric, and electronic. The characters of each descriptor were computed using the SwissADME, Molinspiration, and NWChem programs with the DFT method, B3LYP function, and 6-31G* basis set. Molecular docking was performed using the AutoDock Tools 1.5.6 program and visualized using the Biovia Studio Visualizer program. The results showed that the regression coefficient (R²) of the QSAR model had a high correlation of 0.985 with the compound (1S,2R,4aS,6aR,6bR,10S,12aR,12bR,14bS)-10-amino-1,2,6a,6b,9,9, 12a-heptamethyl-14-oxoicosahydropicene-4a(2H)-carboxylic acid became the best compound validated by the results of molecular docking which has a binding energy of -7.92 kcal/mol and an inhibition constant of 1.42 nM so that it can inhibit MCF-7 cells in breast cancer.

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Keywords :

breast cancer, molecular docking, pearl grass, QSAR, ursolic acid.

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