In silico character and molecular docking study derivat zerumbone for breast cancer therapy

Cancer, especially breast cancer is the leading cause of mortality worldwide. Targeted therapy has been the focus of drug discovery to achieve better efficacy and safety. Zerumbone, an isolate from Zingiber zerumbet has been reported to have anticancer activity through antiproliferation, antiapoptotic, and antimetastatic mechanisms. This research aims to predict the derivate of zerumbone with the best pharmacokinetic properties and the best interaction with main breast cancer targets. About 33 derivates of zerumbon from many published journals were studied using in silico method to obtain potential candidates for breast cancer. Assessment of Lipinskìs rule of five and in silico ADMET properties were evaluated using swissadme website. Further, molecular docking with autodock was conducted to predict the interaction with the breast cancer target. The binding energy of the interaction was compared with existing drugs with the same mechanism. Twenty-one molecules of zerumbone derivates met Lipinski’s rule of five and ADMET properties. Molecular docking of the 21 selected candidates against estrogen receptor (3ERD) and progesterone receptor (4OAR) evaluated to get the best derivate of zerumbone as targetted breast cancer therapy. Binding energy zerumbone derivates 20 showed lower energy than tamoxifen as the standard of the existing drug showed potential candidates for further study.