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首页> 美国卫生研究院文献>BioImpacts : BI >Surface plasmon resonance and molecular docking studies of bovine serum albumin interaction with neomycin: kinetic and thermodynamic analysis
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Surface plasmon resonance and molecular docking studies of bovine serum albumin interaction with neomycin: kinetic and thermodynamic analysis

机译：牛血清白蛋白与新霉素相互作用的表面等离子体共振和分子对接研究：动力学和热力学分析

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>Introduction: The interactions between biomacromolecules such as serum albumin (SA) and various drugs have attracted increasing research attention in recent years. However, the study of SA with those drugs that have relatively high hydrophilicity and a lower affinity for SA could be a challenging issue. At the present study, the interaction of bovine SA (BSA) with neomycin as a hydrophilic drug has been investigated using surface plasmon resonance (SPR) and molecular docking methods. >Methods: BSA was immobilized on the carboxymethyl dextran hydrogel sensor chip after activation of carboxylic groups through NHS/EDC and, then, the neomycin interaction with BSA at different concentrations (1-128 µM) was investigated. >Results: Dose-response sensorgrams of BSA upon increasing concentration of neomycin has been shown through SPR analysis. The small KD value (4.96 e-7 at 40°C) demonstrated high affinity of neomycin to BSA. Thermodynamic parameters were calculated through van’t Hoff equation at 4 different temperatures. The results showed that neomycin interacts with BSA via Van der Waals interactions and hydrogen bonds and increase of KD with temperature rising indicated that the binding process was entropy driven. Molecular docking study confirmed that hydrogen bond was the major intermolecular force stabilizing neomycin-BSA complex. >Conclusion: The attained results showed that neomycin molecules can efficiently distribute within the body after interaction with BSA in spite of having hydrophilic properties. Besides, SPR can be considered as a useful instrument for study of the interaction of hydrophilic drugs with SA.
机译：>简介：近年来，诸如血清白蛋白（SA）等生物大分子与各种药物之间的相互作用引起了越来越多的研究关注。但是，用亲水性相对较高且对SA的亲和力较低的药物进行SA的研究可能是一个具有挑战性的问题。在本研究中，已使用表面等离子体共振（SPR）和分子对接方法研究了牛SA（BSA）与新霉素作为亲水性药物的相互作用。 >方法：通过NHS / EDC活化羧基后，将BSA固定在羧甲基葡聚糖水凝胶传感器芯片上，然后研究新霉素与BSA在不同浓度（1-128 µM）下的相互作用。 >结果：通过SPR分析显示了新霉素浓度升高时BSA的剂量反应传感图。 KD值小（40℃时为4.96 e -7 ）表明新霉素对BSA的亲和力高。通过van’t Hoff方程在4个不同温度下计算热力学参数。结果表明，新霉素通过范德华相互作用和氢键与BSA相互作用，并且随着温度的升高KD的增加表明结合过程是由熵驱动的。分子对接研究证实，氢键是稳定新霉素-BSA复合物的主要分子间力。 >结论：研究结果表明，新霉素分子尽管具有亲水性，但在与BSA相互作用后仍能有效地分布在体内。此外，SPR可以被认为是研究亲水性药物与SA相互作用的有用工具。

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