三磷酸腺苷二钠和金属离子对洛索洛芬钠与牛血清白蛋白结合的影响

曲靖师范学院学报 ›› 2024, Vol. 43 ›› Issue (6): 1-12.

• 化学、生物学研究 • 下一篇

三磷酸腺苷二钠和金属离子对洛索洛芬钠与牛血清白蛋白结合的影响

刘里¹, 赵娅娟

曲靖师范学院化学与环境科学学院,云南曲靖 655011

收稿日期:2024-09-09 出版日期:2024-12-17 发布日期:2024-12-17
作者简介:刘里,曲靖师范学院化学与环境科学学院副教授,博士,主要从事食品和药物分析研究.
基金资助:
国家自然科学基金青年科学基金项目“模拟酶荧光素抑制剂的筛选及分析应用研究”(21804079); 曲靖市科学技术局·曲靖师范学院科技创新联合专项“荧光素衍生物过氧化物模拟酶活性探究及其在比色/温度计双模便携式传感中的应用”(KJLH2024YB04);曲靖师范学院天然药用功能分子发现及生物转化创新团队.

The Influence of Adenosine 5’-triphosphate Disodium Salt and Metal Ions on the Binding of Loxoprofen Sodium to Bovine Serum Albumin

LIU Li, ZHAO Yajuan

School of Chemistry and Environmental Science, Qujing Normal University, Qujing Yunnan 655011,China

Received:2024-09-09 Published:2024-12-17 Online:2024-12-17

摘要/Abstract

摘要： 药品滥用是一个严峻的社会问题,对公众的健康和安全构成重大威胁. 牛血清白蛋白(BSA)作为备受青睐的模型蛋白,常被用于研究药物与蛋白质的结合特性,这类研究有助于深入了解药物在生物体内的运输、分布及代谢过程. 通过应用不同的光谱和计算技术,评估了三磷酸腺苷二钠(Na₂ATP)和金属离子对洛索洛芬钠(LOXNa)与牛血清白蛋白的结合性能. 多光谱和分子对接方法表明,Na₂ATP和LOXNa通过静态猝灭机制形成的基态配合物在Sudlow位点II的IIIA子域的疏水腔中相互作用,形成1个结合位点. 其结合常数为~10³mol/L且两种药物在结合过程中展现出正协同药物效应. 络合是自发的(ΔG ~-29 kJ/mol),并且是焓驱动的(ΔH~82.16 kJ/mol和ΔS~365 J/(mol·K)),主要通过疏水作用力介导. 同步荧光光谱数据表明,Na₂ATP-LOXNa与BSA的相互作用显著改变了BSA的二级结构构象,特别是对酪氨酸残基的影响比对色氨酸残基的更为显著. 此外,通过荧光法测定了金属离子存在时体系的结合常数和结合位点数,同时,还深入探讨了金属离子的存在对药效可能产生的影响.

关键词: 分子对接, 光谱法, 牛血清白蛋白, 三磷酸腺苷二钠, 洛索洛芬钠

Abstract: Drug abuse represents a critical social issue that poses significant threats to public health and safety. As a highly favored model protein, bovine serum albumin (BSA) is frequently utilized to investigate the binding characteristics of drugs with proteins. Such investigations provide valuable insights into the transportation, distribution, and metabolism of drugs within biological systems. This study evaluated the binding properties of 5'-triphosphate disodium salt (Na₂ATP) and metal ions on loxoprofen sodium (LOXNa) with BSA by applying different spectroscopic and computational techniques. The multi-spectroscopic and molecular docking approaches reveal that novel Na₂ATP and LOXNa also interact in subdomain IIIA of of Sudlow site II by forming ground state complexes following a static quenching mechanism. The binding constant is approximately 103 M-1, and during the binding process, these two drugs exhibit positive synergistic drug effects. The complexation is spontaneous (ΔG ~ -29 kJ/mol), and enthalpy-driven (ΔH~ 82.16 kJ/mol and ΔS~ 365J/mol), and is primarily mediated by hydrogen bonding and van der Waal forces. Furthermore, the research revealed that the interaction between Na₂ATP-LOXNa and BSA could potentially alter the drug's transportation and release behavior within the body, ultimately influencing its bioavailability and therapeutic outcomes. Additionally, the existence of metal ions could have an impact on the stability and activity of the drug, offering crucial theoretical insights for enhancing our understanding of the interaction mechanisms between drugs and biological molecules, as well as for optimizing drug design strategies.

Key words: molecular docking, spectroscopy, bovine serum albumin, adenosine 5'-triphosphate disodium salt, loxoprofen sodium

中图分类号:

O657.3

刘里, 赵娅娟. 三磷酸腺苷二钠和金属离子对洛索洛芬钠与牛血清白蛋白结合的影响[J]. 曲靖师范学院学报, 2024, 43(6): 1-12.

LIU Li, ZHAO Yajuan. The Influence of Adenosine 5’-triphosphate Disodium Salt and Metal Ions on the Binding of Loxoprofen Sodium to Bovine Serum Albumin[J]. Journal of Qujing Normal University, 2024, 43(6): 1-12.

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三磷酸腺苷二钠和金属离子对洛索洛芬钠与牛血清白蛋白结合的影响

The Influence of Adenosine 5’-triphosphate Disodium Salt and Metal Ions on the Binding of Loxoprofen Sodium to Bovine Serum Albumin

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