Identifying novel selective PPO inhibitors through structure-based virtual screening and bio-evaluation
Shanshan Zhao, Yujie Wang, Lei Tang, Bing Guo, Ling Wang, Jiquan Zhang, Sheng‐Gang Yang · RSC Advances · 2023
PPO and >113-fold selectivity for human PPO. The selectivity mechanism of ZINC70338 in different species of PPO was then analyzed by molecular dynamics simulations to provide a design basis and theoretical guidance for the design of novel selective inhibitors.