BCBP与牛血清白蛋白相互作用热力学

Thermodynamics of the Interaction of BCBP with Bovine Serum Albumin

塞来昔布衍生物是一类应用非常广泛的治疗急慢性炎症的新型非甾体抗炎药。本文综合利用荧光光谱、紫外吸收光谱、圆二色谱和分子模拟等方法,研究了塞来昔布衍生物1-苯磺酰胺-3-羧基-5-苯基吡唑(BCBP)与牛血清白蛋白(BSA)相互作用的热力学行为。荧光光谱和紫外吸收光谱的分析表明:BCBP能有效猝灭BSA的内源荧光,猝灭机制为静态猝灭。通过所获取的相互作用热力学参数,可知两者之间的相互作用是一个吉布斯自由能降低的自发过程,且二者之间的主要作用力为氢键和范德华力。圆二色谱的分析发现BCBP引起BSA的构象发生改变,其α-螺旋含量降低,无规卷曲含量升高。分子对接的结果与实验结果相符。

Celecoxib derivatives are widely used,non-steroidal,anti-inflammatory drugs for the treatment of acute or chronic inflammation.Under simulated physiological conditions,we used fluorescence and ultraviolet absorption spectroscopy,circular dichroism,and methods of molecular simulation to study the thermodynamics of the interaction between the celecoxib derivative 1-benzenesulfonamides-3-carboxyl-5-phenyl pyrazole（BCBP） and bovine serum albumin（BSA）.The fluorescence quenching of BSA by BCBP was a static process,which was confirmed by the UV-Vis absorption spectra.The calculated enthalpy（ΔH） and entropy（ΔS） changes implied that hydrogen bonds and van der Waals forces played a predominant role in the binding process.The circular dichroism demonstrated that the secondary structure of BSA changed after its interaction with BCBP,causing the α-helix content to decrease,accompanied by an increase in an unordered structure.Molecular docking results confirmed the experimental results.