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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
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  Data: Discovery of a novel CaMKⅡα inhibitor by machine learning, molecular docking and molecular dynamics simulation.
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  Data: <searchLink fieldCode="AU" term="%22Shen+T%22">Shen T</searchLink>; 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.<br /><searchLink fieldCode="AU" term="%22Chen+L%22">Chen L</searchLink>; 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.<br /><searchLink fieldCode="AU" term="%22Liu+Y%22">Liu Y</searchLink>; 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.<br /><searchLink fieldCode="AU" term="%22Li+Y%22">Li Y</searchLink>; 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.<br /><searchLink fieldCode="AU" term="%22Wang+Y%22">Wang Y</searchLink>; School of Chemical Engineering, Yunnan Open University, Kunming, 650500, Yunnan, China.<br /><searchLink fieldCode="AU" term="%22Li+X%22">Li X</searchLink>; 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.<br /><searchLink fieldCode="AU" term="%22Xiao+W%22">Xiao W</searchLink>; 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.<br /><searchLink fieldCode="AU" term="%22Zhang+R%22">Zhang R</searchLink>; 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.
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  Data: <searchLink fieldCode="JN" term="%228710425%22">Journal of computer-aided molecular design</searchLink> [J Comput Aided Mol Des] 2026 Jun 30; Vol. 40 (1). <i>Date of Electronic Publication: </i>2026 Jun 30.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22Springer%22">Springer </searchLink><i>Country of Publication: </i>Netherlands <i>NLM ID: </i>8710425 <i>Publication Model: </i>Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1573-4951 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%220920654X%22">0920654X </searchLink><i>NLM ISO Abbreviation: </i>J Comput Aided Mol Des <i>Subsets: </i>MEDLINE
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        Value: 10.1007/s10822-026-00866-7
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        Text: English
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            – D: 30
              M: 06
              Text: 2026 Jun 30
              Type: published
              Y: 2026
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