替硝唑与金属离子对盐酸利多卡因-血清白蛋白相互作用的荧光和紫外-可见光谱和热量及分子模拟

doi:10.19286/j.cnki.cci.2026.06.029

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Abstract

Understanding the interaction mechanism of dual drugs towards bio-macromolecules at molecular level can help in developing effective therapeutics. The influence of tinidazole (TNZ) and metal ions on the binding of lidocaine hydrochloride (LDC) to bovine serum albumin (BSA), with a focus on binding mode, structural characteristics, and thermodynamic properties were investigated. Spectroscopic experimental studies have shown that the fluorescence quenching rate constant (Kq) is always smaller than the maximum dynamic quenching rate constant, and both Kq and the binding constant (Kb) increase with increasing temperature. The ultraviolet absorption spectrum remains unchanged. These experimental results demonstrate that under the influence of tinidazole, lidocaine hydrochloride inhibits the fluorescence intensity of protein in a dynamic quenching mode. The negative molar Gibbs energy suggested the spontaneity of the interaction process. The positive enthalpy and negative entropy changes indicated the involvement of hydrophobic forces during the association process. In the binding process, tinidazole and idocaine hydrochloride was inserted into the hydrophobic cavity of subdomain IA (site III) of serum albumin, forming a binding site. Through the calculation of Hill's equation, it was found that tinidazole and lidocaine hydrochloride exhibited positive cooperative effects. Synchronous fluorescence result indicates structural change of BSA upon association with tinidazole and lidocaine hydrochloride. The bingding of dual drugs and BSA led to a significantly reduction in the hydrophobicity of the microenvironment around tyrosine (Tyr) and tryptophan (Trp) residues in BSA. Molecular docking (MD) study further supports the results of the fluorescence spectroscopy experiments. Moreover, the investigated metal ions (Fe3+, Cu2+, Mg2+, etc.) could significantly enhance the affinity of the drugs to BSA and the positive cooperative effect between the two drugs. The results obtained thus advance our insights into drug-protein interaction patterns which provide help and guidance to biomedical and pharmaceutical researchers for the rational designing of drugs and for the development of more effective and targeted therapies.

Key words： tinidazole lidocaine hydrochloride metal ions molecular simulation combination drug fluorescence and UV-Vis spectroscopy

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	Liu Li
	Zhang Mengqiu

Cite this article:

Liu Li,Zhang Mengqiu. Fluorescence and UV-Vis spectroscopic, calorimetric and molecular modeling studies on the interactions between lidocaine hydrochloride and serum albumin influenced by tinidazole and metal ions[J]. CCI, 2026, 49(6): 145-155.

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http://www.mtyhg.com.cn/EN/10.19286/j.cnki.cci.2026.06.029 OR http://www.mtyhg.com.cn/EN/Y2026/V49/I6/145

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