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)
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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.
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
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method development, numerical methods, statistics
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