Design and identification of two novel resveratrol derivatives as potential LSD1 inhibitors

Overexpression of LSD1 is associated with the occurrence of many diseases, including cancers, which makes LSD1 a significant target for anticancer drug research. With the aid of 3D quantitative structure–activity relationship models established with 34 reported resveratrol derivative LSD1 inhibitors, derivatives – were designed. Absorption, distribution, metabolism and excretion calculations showed that they may have good bioavailability and drug likeness. Additionally, and presented good antitumor effects in an antiproliferative assay. Molecular docking and molecular dynamics simulation results indicated that and can establish extensive interactions with LSD1. The results of computational prediction and experimental validation suggest that and are effective antitumor inhibitors, which provides some ideas and directions for the development of new anticancer LSD1 inhibitors.