Design, Synthesis, and Molecular Docking of a Novel Pyrimidine Terminal Alkyne Antitumor Agent.

This article discusses the design, synthesis, and molecular docking of a new pyrimidine compound with potential antitumor activity. The researchers synthesized five compounds and tested their cytotoxicity in vitro. The results showed that compounds with single alkynyl groups had better activity than those with double alkynyl groups. Molecular docking simulations revealed the main forces involved in the compounds' interactions with proteins. The study provides valuable insights for the development of new drugs and suggests that further optimization is needed to reduce toxicity and increase effectiveness. The research was funded by Anhui University of Science and Technology and the cell experimental data was provided by the Affiliated People's Hospital of Jiangsu University. [Extracted from the article]