New Drug Research Findings from National Institute of Chemistry Outlined [Simulation- and Ai-directed Optimization of 4,6-substituted 1,3,5-triazin-2 (1h) H)-ones As Inhibitors of Human Dna Topoisomerase Iia A].

A recent study conducted by researchers at the National Institute of Chemistry in Ljubljana, Slovenia, focused on optimizing 4,6-substituted 1,3,5-triazin-2(1H)-ones as inhibitors of human DNA topoisomerase II alpha. The research utilized molecular simulations, dynamic pharmacophores, and free energy calculations to develop compounds with promising inhibitory activity. The study highlighted the importance of simulation and AI-based approaches in guiding molecular design for drug optimization, with implications for further preclinical development of these compounds. For more information, the full article can be accessed in the Computational and Structural Biotechnology Journal. [Extracted from the article]