Juxia Bai, Yangyang Ni, Yuqi Zhang, Junfeng Wan, Liqun Liang, Haoran Qiao, Yanyan Zhu, Qingjie Zhao, Huiyu Li
BACKGROUND: Translationally controlled tumour protein (TCTP) is associated with tumor diseases, such as breast cancer, and its inhibitor can reduce the growth of tumor cells. Unfortunately, there is currently no effective medication available for treating TCTP-related breast cancer. OBJECTIVE: The objective of this study was to explore the inhibitor candidates among natural compounds for the treatment of breast cancer related to TCTP protein. METHODS: To explore the potential inhibitors of TCTP, we first screened out four potential inhibitors in the Traditional Chinese Medicine (TCM) for cancer based on AI virtual screening using the docking method, and then revealed the interaction mechanism of TCTP and four candidate inhibitors from TCM with molecular docking and molecular dynamics (MD) methods...
January 15, 2024: Current Computer-aided Drug Design