Characterization of the Pharmacological Mechanism and Protein Binding Mechanism of Rhaponticin

This paper explores the molecular mechanism of the interaction of rhodopsin (RT), an active ingredient of traditional Chinese medicine, with bovine lactoferrin (BLF) and its potential role in cancer therapy. The protein action network of RT on tumors was explored by network pharmacology; multispectral and molecular simulation techniques were used to study the interaction mechanism between RT and BLF, and the mediating role of metal ions with the RT-BLF system. The network pharmacology results showed that RT-BLF had similar binding energies to RT-validated core target proteins, confirming BLF as a potential target of RT for cancer treatment. It was further verified by multispectral analysis that the binding of RT-BLF formed spontaneous and stable complexes and the burst mechanism was dominated by static quenching, and the metal ions Co (II) and Ni (II) acted as bridges in the reaction to enhance the interaction between RT-BLF. The molecular modeling results showed that hydrogen and hydrophobic bonds play important roles in the RT-BLF system to form stable complexes. This study elucidated the mechanism of interaction between RT and BLF, and verified the bridging role of metal ions in the RT-BLF system to promote stable binding, which provides a basis for the application of RT and a new idea for the study of active ingredients in traditional Chinese medicine.