The Stabilization Effect of Agmatine-Salicylate Ionic Liquids on PARP-1 for Parkinson's Disease: A Perspective from DFT and MD Simulations (Adv. Theory Simul. 12/2024)

IF 2.9 4区工程技术 Q1 MULTIDISCIPLINARY SCIENCES

Advanced Theory and Simulations Pub Date : 2024-12-10 DOI:10.1002/adts.202470030

Sridhar Priyankha, Muthuramalingam Prakash

引用次数: 0

Abstract

The stabilization effect of biocompatible ionic liquids on poly(ADP-ribose) polymerase-1 (PARP-1) for Parkinson's disease is unveiled using combined density functional theory and molecular dynamics simulations. PARP-1 maintains its structural stability at 0.60–0.80 mole fractions of ionic liquid in an aqueous medium. Hence, the agmatine-salicylate ionic liquid ([Agm][Sal₂] IL) is an efficient PARP-1 stabilizer which could aid in the treatments for Parkinson's disease. For further details, see article number 2400551 by Sridhar Priyankha and Muthuramalingam Prakash.

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胍丁氨酸-水杨酸盐离子液体对帕金森病PARP-1的稳定作用：来自DFT和MD模拟的视角（ad . Theory Simul. 12/2024）

结合密度泛函数理论和分子动力学模拟，揭示了生物相容性离子液体对帕金森病多聚（adp -核糖）聚合酶-1 （PARP-1）的稳定作用。PARP-1在水介质中离子液体的0.60-0.80摩尔分数保持结构稳定性。因此，胍丁氨酸-水杨酸盐离子液体（[Agm][Sal2] IL）是一种有效的PARP-1稳定剂，可用于帕金森病的治疗。欲了解更多细节，请参阅Sridhar Priyankha和Muthuramalingam Prakash的2400551号文章。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Advanced Theory and Simulations Multidisciplinary-Multidisciplinary

CiteScore

5.50

自引率

3.00%

发文量

221

期刊介绍： Advanced Theory and Simulations is an interdisciplinary, international, English-language journal that publishes high-quality scientific results focusing on the development and application of theoretical methods, modeling and simulation approaches in all natural science and medicine areas, including: materials, chemistry, condensed matter physics engineering, energy life science, biology, medicine atmospheric/environmental science, climate science planetary science, astronomy, cosmology method development, numerical methods, statistics