Insight into the Intermolecular Recognition Mechanism between Keap1 and IKKβ Combining Homology Modelling, Protein-Protein Docking, Molecular Dynamics Simulations and Virtual Alanine Mutation

• Zheng-Yu Jiang,

  Affiliations State Key Laboratory of Natural Medicines, China Pharmaceutical University, Nanjing, China, Jiang Su Key Laboratory of Drug Design and Optimization, China Pharmaceutical University, Nanjing, China

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• Hong-Xi Chu,

  Affiliations State Key Laboratory of Natural Medicines, China Pharmaceutical University, Nanjing, China, Jiang Su Key Laboratory of Drug Design and Optimization, China Pharmaceutical University, Nanjing, China

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• Mei-Yang Xi,

  Affiliations State Key Laboratory of Natural Medicines, China Pharmaceutical University, Nanjing, China, Jiang Su Key Laboratory of Drug Design and Optimization, China Pharmaceutical University, Nanjing, China

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• Ting-Ting Yang,

  Affiliations State Key Laboratory of Natural Medicines, China Pharmaceutical University, Nanjing, China, Jiang Su Key Laboratory of Drug Design and Optimization, China Pharmaceutical University, Nanjing, China

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• Jian-Min Jia,

  Affiliations State Key Laboratory of Natural Medicines, China Pharmaceutical University, Nanjing, China, Jiang Su Key Laboratory of Drug Design and Optimization, China Pharmaceutical University, Nanjing, China

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• Jing-Jie Huang,

  Affiliations State Key Laboratory of Natural Medicines, China Pharmaceutical University, Nanjing, China, Jiang Su Key Laboratory of Drug Design and Optimization, China Pharmaceutical University, Nanjing, China

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• Xiao-Ke Guo,

  Affiliations State Key Laboratory of Natural Medicines, China Pharmaceutical University, Nanjing, China, Jiang Su Key Laboratory of Drug Design and Optimization, China Pharmaceutical University, Nanjing, China

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• Xiao-Jin Zhang,

  Affiliations State Key Laboratory of Natural Medicines, China Pharmaceutical University, Nanjing, China, Jiang Su Key Laboratory of Drug Design and Optimization, China Pharmaceutical University, Nanjing, China, Department of Organic Chemistry, School of Science, China Pharmaceutical University, Nanjing, China

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• Qi-Dong You,

  Affiliations State Key Laboratory of Natural Medicines, China Pharmaceutical University, Nanjing, China, Jiang Su Key Laboratory of Drug Design and Optimization, China Pharmaceutical University, Nanjing, China

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• Hao-Peng Sun

  * E-mail: sunhaopeng@163.com

  Affiliations State Key Laboratory of Natural Medicines, China Pharmaceutical University, Nanjing, China, Jiang Su Key Laboratory of Drug Design and Optimization, China Pharmaceutical University, Nanjing, China, Department of Medicinal Chemistry, School of Pharmacy, China Pharmaceutical University, Nanjing, China

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