Exploration of small molecules as inhibitors of potential BACE1 protein to treat amyloid cerebrovascular disease by employing molecular modeling and simulation approaches

• Zhizhong Wang ,

  Contributed equally to this work with: Zhizhong Wang, Zhiyong Li

  Roles Data curation, Methodology, Writing – original draft

  Affiliations College of Chinese Medicine, Hubei University of Chinese Medicine, Wuhan, Hubei, China, The Third People’s Hospital of Hubei Province, Affiliated Jianghan University, Wuhan, Hubei, China

  https://orcid.org/0009-0003-6563-2148

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• Zhiyong Li ,

  Contributed equally to this work with: Zhizhong Wang, Zhiyong Li

  Roles Investigation, Methodology, Validation

  Affiliation The Third People’s Hospital of Hubei Province, Affiliated Jianghan University, Wuhan, Hubei, China

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• Ailong Lin,

  Roles Methodology, Validation, Visualization

  Affiliation The Third People’s Hospital of Hubei Province, Affiliated Jianghan University, Wuhan, Hubei, China

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• Qing Zhang,

  Roles Formal analysis, Investigation, Writing – original draft

  Affiliation The Third People’s Hospital of Hubei Province, Affiliated Jianghan University, Wuhan, Hubei, China

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• Yingchun Chen,

  Roles Formal analysis, Methodology, Writing – review & editing

  Affiliation The Third People’s Hospital of Hubei Province, Affiliated Jianghan University, Wuhan, Hubei, China

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• Bizhou Bie ,

  Roles Conceptualization, Project administration, Supervision, Writing – review & editing

  * E-mail: 18771032136@163.com (BB); 821305856@qq.com (JF)

  Affiliation The Third People’s Hospital of Hubei Province, Affiliated Jianghan University, Wuhan, Hubei, China

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• Juanjuan Feng

  Roles Project administration, Validation, Visualization, Writing – review & editing

  * E-mail: 18771032136@163.com (BB); 821305856@qq.com (JF)

  Affiliation The Third People’s Hospital of Hubei Province, Affiliated Jianghan University, Wuhan, Hubei, China

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