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作为潜在的DENV/ZIKV NS5双抑制剂的非核酸利科林基类似物:基于结构的虚拟查和化学信息分析

Adrián Camilo Rodríguez-Ararat¹, Yasser Hayek-Orduz², Andrés-Felipe Vásquez^2,3

¹Grupo Natura, Faculty of Engineering, Design, and Applied Sciences, Universidad ICESI, Cali 760031, Colombia.

|October 25, 2024

概括

研究人员设计了新型利科林类似物作为登革热 (DENV) 和寨卡 (ZIKV) 病毒NS5RNA依赖RNA聚合酶 (RdRp) 的潜在抑制剂. 这些化合物显示出有希望的结合亲和力和类似药物的特性,为抗病毒药物开发提供了新的途径.

科学领域:

病毒学病毒学
药用化学医学化学
计算生物学计算生物学

背景情况:

登革热 (DENV) 和寨卡病毒 (ZIKV) 对全球健康构成重大威胁.
对DENV和ZIKV感染缺乏有效的疫苗和治疗方法.
保存的NS5RNA依赖RNA聚合酶 (RdRp) 是抗病毒开发的关键目标.

研究的目的:

设计和识别DENV和ZIKVNS5-RdRp的潜在抑制剂.
探索作为非核酸抑制剂的利科林类似物,以向全性N-口袋.
为了评估设计化合物的结合亲和力和药物相似性.

主要方法:

集成在的方法:组合化学,对接,分子动力学模拟,MM/GBSA和ADMET研究.
针对DENV3-RdRp和ZIKV-RdRp的全性N口袋.
设计和评估含有S-反体 (LYCS) 和R-反体 (LYCR) 的莱科林类似物.

主要成果:

12种利科林类似物表现出强大的结合自由能量 (<9.00 kcal/mol),表现优于利巴维林.
对于设计的类似物,预测有希望的ADMET分数 (<4.00).
特定类型 (LYCR728-210,LYCS728-210,LYCR728-212,LYCS505-214) 显示对DENV3和ZIKV目标具有结合性.

结论:

基于莱科林的类似物,特别是具有不同的反体,是NS5-RdRp的有希望的非核oside抑制剂.
异构体可能表现出不同的药理和毒理特征.
这些发现为开发针对DENV和ZIKV的新型抗病毒药物铺平了道路.

关键词:

在 DENV3 中使用.模拟MDMD的模拟在MM/GBSA中使用.在 NS5 NS5 NS5 NS5 在ZIKVV,你会发现.复合图书馆是一个复合图书馆.莱科林 (Lycorine) 是一种类型的分子对接的分子对接.

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