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药物发现和优化基于自然产品的共同晶体结构与目标

Xing Chen¹, Swapna Varghese², Zhaoyan Zhang³

¹School of Pharmacy, Inflammation and Immune Mediated Diseases Laboratory of Anhui Province, Anhui Medical University, Hefei, 230032, PR China; School of Public Health, Key Laboratory of Population Health Across Life Cycle, Anhui Medical University, Hefei, 230032, PR China.

European journal of medicinal chemistry

|January 17, 2024

概括

自然产品 (NPs) 提供药物发现潜力,但面临挑战. 同结晶学揭示了结构-活性关系,指导修改以增强NP候选药物以提高安全性和疗效.

科学领域:

药用化学医学化学
结构生物学结构生物学
药物发现药物发现药物发现

背景情况:

自然产品 (NPs) 对于药物发现至关重要,因为它们的结构和生物活性不同.
结构复杂性,毒性和不良的药理动力学限制了许多NP的治疗成功.
晶体学和计算方法为NP药物开发提供了新的途径.

研究的目的:

审查选定的NP的共晶信息.
通过共晶数据阐明的结构-活性关系 (SARs).
讨论使用共晶洞察力进行NP修改和简化的策略.

主要方法:

自然产品与标蛋白共同结晶.
分析共晶结构以确定NP-蛋白相互作用.
基于结构的药物设计用于NP优化.

主要成果:

同晶数据可以识别NP的治疗点.
对共同晶体结构的分析揭示了关键的SARs.
由共晶信息指导的结构修改可以克服NP的局限性.

结论:

共同晶体信息对于理解NP SARs至关重要.
结构简化和修改策略增强了NP药物发现.
应用共同晶体洞察力优化了基于NP的化合物,以获得更好的药物特征.

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