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揭示分子动力学:将体积见解纳入水介质中L-谷氨酸和溴化季铵盐的研究

Unlocking molecular dynamics: incorporation of volumetric insights into L-glutamic acid and quaternary ammonium bromides in aqueous medium.

作者信息

Panda Harapriya, Pradhan Rupesh Kumar, Das Susneha, Baliarsingh Bishnupriya, Talukdar Malabika, Singh Sulochana

机构信息

Department of Chemistry, ITER, Siksha O Anusandhan Deemed to be University, Bhubaneswar, Odisha, India.

出版信息

BMC Chem. 2025 Jul 31;19(1):230. doi: 10.1186/s13065-025-01594-z.

DOI:10.1186/s13065-025-01594-z
PMID:40745338
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12315227/
Abstract

This study investigates how L-glutamic acid (Glu) behaves in water and in aqueous solutions of tetrapropyl bromide (TPAB) and tetrabutyl bromide (TBAB) across temperatures from 293.15 to 313.15 K. Using volumetric methods, researchers measured solution densities and derived parameters like apparent and partial molar volumes, molar expansibility, Hepler's constant, and transfer volume to analyze ion-on and ion-solvent interactions. The rise in partial molar volume ( ) with increasing molality of Glu indicates stronger solute-solvent interactions as the concentration of amino acids in the solution grows, The positive and increasing values of with temperature and TPAB TBAB concentration suggest enhanced ion-solvent and hydrophilic interactions, indicative of stronger electrostrictive effects. The interaction analysis revealed that the ion-ion, ion-hydrophilic, and hydrophilic-hydrophilic forces between the zwitterionic centers and and the polar groups of Glu ( and ), as well as the ions in aqueous TPAB TBAB, are significantly stronger and dominate over the hydrophobic interactions involving the nonpolar organic segments of the amino acid and TPAB TBAB. These findings have wide-ranging applications, from improving pharmaceutical formulations and drug delivery systems to advancing biochemical research on amino acids in complex environments. They also offer valuable insights into solute-solvent interactions, promoting greener, energy-efficient industrial processes and supporting global sustainability efforts. Moreover, by linking these molecular insights to practical applications in crystallization, polymer design, and environmental chemistry, the current study bridges fundamental science with real-world relevance marking a clear advancement over prior literature.

摘要

本研究调查了L-谷氨酸(Glu)在水以及四丙基溴化铵(TPAB)和四丁基溴化铵(TBAB)水溶液中,在293.15至313.15 K温度范围内的行为。研究人员采用体积法测量了溶液密度,并推导了表观摩尔体积和偏摩尔体积、摩尔膨胀系数、赫普勒常数以及转移体积等参数,以分析离子-离子和离子-溶剂相互作用。随着Glu质量摩尔浓度的增加,偏摩尔体积( )增大,这表明随着溶液中氨基酸浓度的增加,溶质-溶剂相互作用增强。 随温度以及TPAB和TBAB浓度增加而呈正值且增大,表明离子-溶剂和亲水相互作用增强,这意味着电致伸缩效应更强。相互作用分析表明,两性离子中心 和 与Glu的极性基团( 和 )之间以及TPAB和TBAB水溶液中的离子之间的离子-离子、离子-亲水和亲水-亲水作用力明显更强,并且在涉及氨基酸和TPAB及TBAB的非极性有机链段的疏水相互作用中占主导地位。这些发现具有广泛的应用,从改进药物制剂和药物递送系统到推进复杂环境中氨基酸的生化研究。它们还为溶质-溶剂相互作用提供了有价值的见解,促进更绿色、节能的工业过程,并支持全球可持续发展努力。此外,通过将这些分子见解与结晶、聚合物设计和环境化学中的实际应用联系起来,本研究将基础科学与实际相关性联系起来,标志着相对于先前文献有了明显的进步。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bbc5/12315227/eaf5150bf50c/13065_2025_1594_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bbc5/12315227/5d54f5f94fa1/13065_2025_1594_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bbc5/12315227/7d18bbce4a41/13065_2025_1594_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bbc5/12315227/a0dae4f4ebac/13065_2025_1594_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bbc5/12315227/eaf5150bf50c/13065_2025_1594_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bbc5/12315227/5d54f5f94fa1/13065_2025_1594_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bbc5/12315227/7d18bbce4a41/13065_2025_1594_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bbc5/12315227/a0dae4f4ebac/13065_2025_1594_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bbc5/12315227/eaf5150bf50c/13065_2025_1594_Fig4_HTML.jpg

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RSC Adv. 2025 Jan 21;15(3):1813-1830. doi: 10.1039/d4ra06869f. eCollection 2025 Jan 16.
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Food Chem. 2024 Sep 15;452:139554. doi: 10.1016/j.foodchem.2024.139554. Epub 2024 May 7.