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Discovery of a novel CaMKⅡα inhibitor by machine learning, molecular docking and molecular dynamics simulation.

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Title: Discovery of a novel CaMKⅡα inhibitor by machine learning, molecular docking and molecular dynamics simulation.
Authors: Shen T; Key Laboratory of Medicinal Chemistry for Natural Resource of Ministry of Education, Yunnan Research & Development Center for Natural Products, School of Pharmacy and School of Chemical Science and Technology, Yunnan Characteristic Plant Extraction Laboratory Co., Ltd., Yunnan University, Kunming, 650500, China.; Southwest United Graduate School, Kunming, 650092, China., Chen L; Key Laboratory of Medicinal Chemistry for Natural Resource of Ministry of Education, Yunnan Research & Development Center for Natural Products, School of Pharmacy and School of Chemical Science and Technology, Yunnan Characteristic Plant Extraction Laboratory Co., Ltd., Yunnan University, Kunming, 650500, China., Liu Y; Key Laboratory of Medicinal Chemistry for Natural Resource of Ministry of Education, Yunnan Research & Development Center for Natural Products, School of Pharmacy and School of Chemical Science and Technology, Yunnan Characteristic Plant Extraction Laboratory Co., Ltd., Yunnan University, Kunming, 650500, China., Li Y; Key Laboratory of Medicinal Chemistry for Natural Resource of Ministry of Education, Yunnan Research & Development Center for Natural Products, School of Pharmacy and School of Chemical Science and Technology, Yunnan Characteristic Plant Extraction Laboratory Co., Ltd., Yunnan University, Kunming, 650500, China., Wang Y; School of Chemical Engineering, Yunnan Open University, Kunming, 650500, Yunnan, China., Li X; Key Laboratory of Medicinal Chemistry for Natural Resource of Ministry of Education, Yunnan Research & Development Center for Natural Products, School of Pharmacy and School of Chemical Science and Technology, Yunnan Characteristic Plant Extraction Laboratory Co., Ltd., Yunnan University, Kunming, 650500, China., Xiao W; Key Laboratory of Medicinal Chemistry for Natural Resource of Ministry of Education, Yunnan Research & Development Center for Natural Products, School of Pharmacy and School of Chemical Science and Technology, Yunnan Characteristic Plant Extraction Laboratory Co., Ltd., Yunnan University, Kunming, 650500, China. xiaoweilie@ynu.edu.cn.; Southwest United Graduate School, Kunming, 650092, China. xiaoweilie@ynu.edu.cn., Zhang R; Key Laboratory of Medicinal Chemistry for Natural Resource of Ministry of Education, Yunnan Research & Development Center for Natural Products, School of Pharmacy and School of Chemical Science and Technology, Yunnan Characteristic Plant Extraction Laboratory Co., Ltd., Yunnan University, Kunming, 650500, China. zhangruihan@ynu.edu.cn.
Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2026 Jun 30; Vol. 40 (1). Date of Electronic Publication: 2026 Jun 30.
Publication Type: Journal Article; Research Support, Non-U.S. Gov't
Journal Info: Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Electronic Cited Medium: Internet ISSN: 1573-4951 (Electronic) Linking ISSN: 0920654X NLM ISO Abbreviation: J Comput Aided Mol Des Subsets: MEDLINE
Database: MEDLINE Ultimate
Description
ISSN:1573-4951
DOI:10.1007/s10822-026-00866-7