Cancer, especially breast cancer is the leading cause of mortality worldwide. Targeted therapy has been the focus of drug discovery to achieve better efficacy a

Morus alba extract was reported in vitro to have anticancer activity on several cancer cells, including breast cancer cells. However, few studies have examined the mechanisms by which morin can inhibit the growth of breast cancer cells. This study aims to identify potential morin targets and investigate the interactions between morin and its protein targets. Data were searched from PubMed, STITCH, STRING, and PDB. Genes involved in breast cancer were compared to the data from STITCH and STRING. The top 10 hub genes’ interactions were observed using Cytoscape and STRING. Molecular docking was employed to examine the interaction between morin and protein targets. Bioinformatic analysis showed that potential protein targets were AKT1, MAPK1, and MAPK3. Docking simulation showed that MAPK3 potentially be a morin target because it has lower bond energy than the native ligand and neratinib, with bond energy -9; -8.3; and -2.8 kcal/mol, respectively. Morin binds to the amino acid residues Ser170, Asn171, and Cys183 on the active site of MAPK3. Morin has the potential to inhibit cancer cell growth by targeting MAPK3.

Breast cancer has the largest prevalence and third mortality rate among all cancer cases in the world. Drug resistance has been a major problem, urging the need for drug discovery. Various studies have shown several active substances from natural ingredients that can inhibit the invasion and migration of cancer cells, including Zerumbone contained in Lempuyang (Zingiber zerumbet). However, no study has been made to explore the molecular targets of Zerumbone in breast cancer. The purpose of this study is to find potential molecular targets of Zerumbone in silico. Bioinformatic analysis was conducted with STITCH and STRING to get direct and indirect target proteins of Zerumbone, respectively. The resulting target proteins were selected according to the NCBI database of breast cancer stem cell regulatory genes using a Venn Diagram. Eighty-three Zerumbone target proteins in breast cancer cells were obtained. Then, their degree in biological interaction was assessed and ranked with STRING and Cytohubba. Six molecules from the top 20 targets (AKT1, XIAP-BIR2, XIAP BIR-3, HSP90AA1, MDM2, and EP300) were then used as targets for molecular docking of Zerumbone, performed with Autodock 1.5.6. Molecular docking revealed that Zerumbone binds all tested targets with low binding energy, indicating that Zerumbone can have multi-targets in combating cancer.