Probing host guest inclusion complex and its applications by biophysical approach subsequently optimized by molecular docking

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL Journal of Molecular Liquids Pub Date : 2024-11-09 DOI:10.1016/j.molliq.2024.126464

Biswajit Ghosh , Niloy Roy , Debadrita Roy , Shreya Chakraborty , Archita Paul , Subhajit Debnath , Pranish Bomzan , Vikas Kumar Dakua , Ashutosh Dutta , Biswajit Datta , Biswajit Sinha , Mahendra Nath Roy

引用次数: 0

Abstract

Herein, we explored the construction of a supramolecular encapsulated complex between Nile blue (NB) and p-sulfonatothiacalix[4]arene (TSC4X). The developed inclusion complex (NB-TSC4X) was established by fluorescence spectroscopy, TGA, FTIR, ¹H NMR, and Docking studies. Benesi-Hildebrand calculation showed a linear plot that indicated a 1:1 stoichiometric ratio having a fairly high stability constant of 2720 M⁻¹ in the solution phase. Docking analysis helps us to find out the optimized structure of the inclusion complex. Finally, the binding interaction of the inclusion complex with bovine serum albumin (BSA) was evaluated. In brief, this work uncloses a new strategy to enhance the performance of fluorescent dye.

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通过生物物理方法探测主客体包合物及其应用，然后通过分子对接进行优化

在此，我们探索了尼罗蓝（NB）与对磺酰基硫杂[4]炔（TSC4X）之间超分子包合物的构建。通过荧光光谱、TGA、傅立叶变换红外光谱、1H NMR 和 Docking 研究，确定了所开发的包合物（NB-TSC4X）。贝尼尼-希尔德布兰德计算显示出的线性图表明，1:1 的化学计量比在溶液相中具有相当高的稳定性常数（2720 M-1）。Docking 分析有助于我们找到包合物的优化结构。最后，还评估了包合物与牛血清白蛋白（BSA）的结合相互作用。简而言之，这项研究揭示了一种提高荧光染料性能的新策略。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.

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