Discovery of Selective HDAC6 Inhibitors Driven by Artificial Intelligence and Molecular Dynamics Simulation Approaches

doi: 10.1016/j.jpha.2025.101338

• Xingang Liu^a,b , 
• Hao Yang^b , 
• Xinyu Liu^b , 
• Minjie Mou^c , 
• Jie Liu^b , 
• Wenying Yan^d , 
• Tianle Niu^a , 
• Ziyang Zhang^e , 
• He Shi^a,f , 
• Xiangdong Su^g , 
• Xuedong Li^{b,h ,  ,}  , 
• Yang Zhang^{b,h ,  ,}  , 
• Qingzhong Jia^{a,b,h ,  ,} 

• a. Department of Pharmacology, Hebei Medical University, Shijiazhuang, 050017, China;

• b. School of Pharmacy, Hebei Medical University, Shijiazhuang, 050017, China;

• c. College of Pharmaceutical Sciences, The Second Affiliated Hospital, Zhejiang University School of Medicine, National Key Laboratory of Advanced Drug Delivery and Release Systems, Zhejiang University, Hangzhou, 310058, China;

• d. Department of Clinical Pharmacy, The Third Hospital of Hebei Medical University, Shijiazhuang, 050051, China;

• e. Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen, 518055, China;

• f. The Fourth Hospital of Shijiazhuang, Shijiazhuang Obstetrics and Gynecology Hospital, Shijiazhuang, 050000, China;

• g. Taibidi Pharmaceutical Technology (Shijiazhuang) Co. Ltd, Shijiazhuang, 050000, China;

• h. The Key Laboratory of Neural and Vascular Biology, Ministry of Education, Hebei Medical University, Shijiazhuang, 050017, China