Exploring the binding mechanism of 5-hydroxy-3',4',7-trimethoxyflavone with bovine serum albumin: Spectroscopic and computational approach

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
A SudhaN Sengottuvelan

Abstract

The current study was carried out to investigate the binding mechanism of a potential flavonoid compound 5-hydroxy-3',4',7-trimethoxyflavone (HTMF) with bovine serum albumin (BSA) using ultraviolet-visible, fluorescence, circular dichroism (CD) spectral measurements along with molecular docking and molecular dynamics (MD) simulation. It was confirmed from fluorescence spectra that the intrinsic fluorescence of BSA was robustly quenched by HTMF through a static quenching mechanism. The number of binding sites (n) for HTMF binding on BSA was found to be about one. The thermodynamic parameters estimated from the van't Hoff plot specified that hydrophobic force was the predominant force in the HTMF-BSA complex and there also exist hydrogen bonds and electrostatic interactions. The effect of HTMF on the BSA conformation examined using CD studies revealed that there is a decrease in the helical content of BSA upon HTMF interaction. The results of molecular docking study shed light on the binding mode which exposed that HTMF bind within the hydrophobic pocket of the subdomain IIIA of BSA. The stability of HTMF-BSA complex with respect to free protein was analyzed from the molecular dynamic studies. The electronic structure analysis of...Continue Reading

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Citations

Aug 1, 2016·Journal of Photochemistry and Photobiology. B, Biology·V ThamilarasanG Chakkaravarthi
Aug 6, 2016·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Tuğba Bayraktutan, Yavuz Onganer
Jan 18, 2017·Journal of Fluorescence·Umran Duru KamaciAysegul Peksel
Feb 28, 2019·Journal of Biomolecular Structure & Dynamics·Sakineh Sadeghi-KajiSadegh Farhadian
Nov 7, 2019·Journal of Biomolecular Structure & Dynamics·Zahra Aramesh-BoroujeniMeissam Noroozifar

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