Probing the interaction of 2,4-dichlorophenoxyacetic acid with human serum albumin as studied by experimental and computational approaches

Tayyab, Saad and Francis, Jaslene Anne and Kabir, Md Zahirul and Ghani, Hamidah and Mohamad, Saharuddin (2019) Probing the interaction of 2,4-dichlorophenoxyacetic acid with human serum albumin as studied by experimental and computational approaches. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 207. pp. 284-293. ISSN 1386-1425

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Official URL: https://doi.org/10.1016/j.saa.2018.09.033

Abstract

To characterize the binding of a widely used herbicide, 2,4-dichlorophenoxyacetic acid (2,4-D) to the major transporter in human circulation, human serum albumin (HSA), multi-spectroscopic approaches such as fluorescence, absorption and circular dichroism along with computational methods were employed. Analysis of the fluorescence and absorption spectroscopic data confirmed the 2,4-D–HSA complex formation. A static quenching mechanism was evident from the inverse temperature dependence of the KSV values. The complex was stabilized by a weak binding affinity (Ka = 5.08 × 103 M−1 at 298 K). Quantitative analysis of thermodynamic data revealed participation of hydrophobic and van der Waals interactions as well as hydrogen bonds in the binding process. Circular dichroism and three-dimensional fluorescence spectral results showed structural (secondary and tertiary) changes in HSA as well as microenvironmental perturbation around protein fluorophores (Trp and Tyr residues) upon 2,4-D binding. Addition of 2,4-D to HSA was found to improve protein's thermal stability. Competitive displacement results as well as computational analyses suggested preferred location of the 2,4-D binding site as Sudlow's site I (subdomain IIA) in HSA.

Item Type: Article
Uncontrolled Keywords: 2,4-Dichlorophenoxyacetic acid; Human serum albumin; Herbicide–protein interaction; Fluorescence quenching; Computational analysis
Subjects: Q Science > Q Science (General)
Q Science > QH Natural history
Divisions: Faculty of Science > Institute of Biological Sciences
Depositing User: Ms. Juhaida Abd Rahim
Date Deposited: 14 Jan 2019 06:39
Last Modified: 14 Jan 2019 06:39
URI: http://eprints.um.edu.my/id/eprint/19978

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