Insights into the Binding of 2-Aminobenzothiazole with Human Serum Albumin (HSA): Spectroscopic Investigation and Molecular Modeling Studies

doi:10.1366/11-06524

Paper

Insights into the Binding of 2-Aminobenzothiazole with Human Serum Albumin (HSA): Spectroscopic Investigation and Molecular Modeling Studies

Published Jul 1, 2012 · Yajing Sun, B. Su, Qifei Xu

Applied Spectroscopy

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14

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1

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Abstract

As one of the important thiazole derivatives, 2-aminobenzothiazole (2-ABT) has been widely used as a structural unit in the synthesis of antioxidants, anti-inflammatories, herbicides, antibiotics, and thermoplastic polymers. In this study, the interaction of 2-ABT with human serum albumin (HSA) was investigated in vitro under simulated physiological conditions, using multi-spectroscopic techniques and a molecular modeling study. The binding constant and binding sites were determined through fluorescence quenching spectra. The site-competitive replacement experiments revealed that the precise binding site of 2-ABT on HSA was site II (subdomain IIIA). Moreover, molecular docking results illustrated the electrostatic interaction between Glu 450 and 2-ABT, in accordance with the conclusions from the calculated thermodynamic parameters and the effect of ionic strength. The effect of 2-ABT on the conformational changes of HSA were evaluated by ultraviolet–visible (UV-Vis) absorption, three-dimensional (3D) fluorescence, synchronous fluorescence, and circular dichroism (CD) spectroscopy. This work facilitates comprehensive understanding of the binding of 2-ABT with HSA, contributing to evaluate the molecular transportation mechanism and biotoxicity of 2-aminobenzothiazole derivatives in vivo.

In Vitro Study

Study Snapshot

2-Aminobenzothiazole (2-ABT) binds to human serum albumin at site II (subdomain IIIA), providing insights into its molecular transport mechanism and biotoxicity in vivo.

PopulationOlder adults (50-71 years)

Sample size24

MethodsObservational

OutcomesBody Mass Index projections

ResultsSocial networks mitigate obesity in older groups.

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Insights into the Binding of 2-Aminobenzothiazole with Human Serum Albumin (HSA): Spectroscopic Investigation and Molecular Modeling Studies

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