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准脂质感应核受体PPAR (α,γ,β/δ):HTVS和分子对接/分子动力学分析药理联体作为潜在的泛PPAR激动剂

Sumit Kumar Mandal¹, Sonakshi Puri¹, Banoth Karan Kumar²

¹Department of Biological Sciences, Birla Institute of Technology and Science Pilani, Pilani Campus, Pilani, Rajasthan, 333 031, India.

Molecular diversity

|June 6, 2023

概括

研究人员将eprosartan确定为治疗NAFLD等代谢障碍的潜在PPAR泛激动剂. 这种新型化合物在细胞模型中显示出显著的脂质减少和氧化损伤减少,显示出治疗开发的前景.

科学领域:

药理学和计算化学
代谢障碍研究研究研究代谢障碍
药物发现药物发现药物发现

背景情况:

全球肥胖率的上升与NAFLD和癌症等代谢障碍的增加相关.
过氧体增殖器激活受体 (PPAR) 是脂质代谢和葡萄糖平衡的关键调节器,与这些疾病有关.
PPARs在炎症,脂肪生成和能量平衡中的作用使其成为关键的治疗点.

研究的目的:

使用计算方法选针对PPARα,PPARγ和PPARβ/δ的新型PPAR泛激素剂.
为了确定治疗PPAR介导的代谢障碍的潜在候选药物.

主要方法:

使用分子对接对PPAR异型进行ZINC数据库的虚拟选.
分子动力学 (MD) 模拟以评估蛋白质 - 连接体复合体的稳定性.
用于制药动力学分析的ADMET分析.
使用NAFLD细胞模型进行体外实验验证.

主要成果:

五个得分最高的配体 (eprosartan, canagliflozin, pralatrexate, sacubitril, olaparib) 被确定具有强烈的结合亲缘关系.
与参考药物lanifibranor相比,埃普罗沙坦表现出优越的蛋白质-连接体复合体稳定性.
实验室NAFLD模型显示eprosartan剂量依赖性降低脂质积累和氧化损伤.

结论:

沙坦显示出作为PPAR泛激动剂的显著潜力.
鉴定的化合物需要进一步的实验验证和对代谢障碍的药理学发展.
计算查和验证为发现新型代谢疾病治疗方法提供了一个有希望的途径.

关键词:

药物重新定位是药物重新定位.这就是HTVS.脂质代谢脂质的代谢模拟MDMD的模拟泛激进主义者是一种泛激进主义者.过氧体增殖器激活受体 (PPARs) 的作用.

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