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Updated: Jul 22, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

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多组合的QSAR,分子对接,分子动力学模拟,以及作为强大的胆酶抑制剂的黄类衍生物的ADMET

Hatim Soufi1, Mohamed Moussaoui1, Soukayna Baammi2

  • 1Laboratory of Physical Chemistry of Materials, Faculty of Sciences Ben M'Sick, Hassan II University of Casablanca, Benguerir, Morocco.

Journal of biomolecular structure & dynamics
|July 24, 2023
PubMed
概括

研究人员开发了一种新的定量结构-活性关系 (QSAR) 模型,用于类衍生物作为潜在的阿尔茨海默病治疗方法. 该模型确定了关键的分子因素,并指导了具有增强抗胆酶活性和有利的药理动力学特性的新型化合物的设计.

关键词:
接收人 接收人阿尔茨海默氏症是阿尔茨海默氏症的一种疾病.在QSAR中使用QSAR.分子对接的分子对接.分子动力学模拟模拟

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