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A biophysical approach to study the impact of muscle relaxant drug tizanidine on stability and activity of serum albumins
Journal of Molecular Recognition ( IF 2.3 ) Pub Date : 2023-03-07 , DOI: 10.1002/jmr.3010
Rajan Patel 1 , Birajpal Singh 1, 2 , Anurag Sharma 2 , Farooq Ahmad Wani 1 , Md Abrar Siddiquee 1 , Aashima Anand 1 , Maqsood Ahmad Malik 3 , Shaeel Ahmed Al-Thabaiti 3 , Imran Khan 4
Affiliation  

The binding affinity of a drug with carrier proteins plays a major role in the distribution and administration of the drug within the body. Tizanidine (TND) is a muscle relaxant having antispasmodic and antispastic effects. Herein, we have studied the effect of tizanidine on serum albumins by spectroscopic techniques, such as absorption spectroscopic analysis, steady, state fluorescence, synchronous fluorescence, circular dichroism, and molecular docking. The binding constant and number of binding sites of TND with serum proteins were determined by means of fluorescence data. The thermodynamic parameters, like Gibbs' free energy (ΔG), enthalpy change (ΔH), and entropy change (ΔS), revealed that the complex formation is spontaneous, exothermic, and entropy driven. Further, synchronous spectroscopy revealed the involvement of Trp (amino acid) responsible for quenching of intensity in fluorescence in serum albumins in presence of TND. Circular dichroism results suggest that more folded secondary structure of proteins. In BSA the presence of 20 μM concentration of TND was able to gain most of its helical content. Similarly, in HSA the presence of 40 μM concentration of TND has been able to gain more helical content. Molecular docking and molecular dynamic simulation further confirm the binding of TND with serum albumins, thus validating our experimental results.

中文翻译:

采用生物物理方法研究肌松药替扎尼定对血清白蛋白稳定性和活性的影响

药物与载体蛋白的结合亲和力对于药物在体内的分布和给药起着重要作用。替扎尼定 (TND) 是一种肌肉松弛剂,具有解痉和解痉作用。在此,我们通过吸收光谱分析、稳态荧光、同步荧光、圆二色性和分子对接等光谱技术研究了替扎尼定对血清白蛋白的影响。通过荧光数据确定TND与血清蛋白的结合常数和结合位点数量。热力学参数,如吉布斯自由能 (Δ G )、焓变 (Δ H ) 和熵变 (Δ S),揭示了复合物的形成是自发的、放热的和熵驱动的。此外,同步光谱揭示了色氨酸(Trp)的参与,负责在 TND 存在的情况下血清白蛋白中荧光强度的猝灭。圆二色性结果表明蛋白质的二级结构更多折叠。在 BSA 中,20 μM 浓度的 TND 能够获得大部分螺旋含量。同样,在 HSA 中,40 μM 浓度的 TND 的存在能够获得更多的螺旋含量。分子对接和分子动力学模拟进一步证实了TND与血清白蛋白的结合,从而验证了我们的实验结果。
更新日期:2023-03-07
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