Mechanism evaluation of the interactions between flavonoids and bovine serum albumin based on multi-spectroscopy, molecular docking and Q-TOF HR-MS analyses

Fu, Ling; Sun, Yulong; Ding, Ling; Wang, Yangyang; Gao, Zhen; Wu, Zhen Jie; Wang, Shaomin; Li, Wen; Bi, Yue‐Feng

doi:10.1016/j.foodchem.2016.01.105

Cited by 55 publications

(26 citation statements)

References 33 publications

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“…Figure showed the simulation results, the best conformation of the binding mode and the amino acid residues interacting with flavonoids. The results indicated that the interaction between 3 flavonoids and FTO was not exclusively hydrophobic but contains hydrogen bonding and electrostatic interaction because several ionic and polar residues (Arginine (ARG), Aspartic acid (ASP), and Glutanine (GLN), etc) in the proximity of the ligand may play roles in stabilizing the complex via hydrogen bonding and electrostatic interaction . These results are in accord with the thermodynamic analysis.…”

Section: Resultssupporting

confidence: 75%

Comparative study of the binding of 3 flavonoids to the fat mass and obesity‐associated protein by spectroscopy and molecular modeling

Zhang

Ren

Wang

et al. 2017

J of Molecular Recognition

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This study aims to investigate the interaction between 3 flavonoids (quercetin, apigenin, and naringenin) and fat mass and obesity-associated protein by fluorescence, ultraviolet-visible absorption spectroscopy, and molecular modeling. Results indicate that the intrinsic fluorescence of fat mass and obesity-associated protein can be quenched by the 3 flavonoids through a static quenching procedure. Thermodynamic analysis and molecular modeling results suggest that hydrophobic interaction and hydrogen bond forces play the major roles in the binding process. Moreover, results also show that the rank order of quenching constant and binding constant is quercetin > apigenin > naringenin.

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Section: Resultssupporting

confidence: 75%

Comparative study of the binding of 3 flavonoids to the fat mass and obesity‐associated protein by spectroscopy and molecular modeling

Zhang

Ren

Wang

et al. 2017

J of Molecular Recognition

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“…A negative ΔH 0 value represents hydrogen bonding in the flavonoid-BSA system. Last but not least, a negative ΔH 0 and a positive ΔS 0 , shown by us, provides evidence for the possibility of electrostatic interactions (Table 3a and Table 3b) Despite variations in the magnitude of the respective thermodynamic values, a striking qualitative correlation was observed 5,8,14,16 with respect to all the thermodynamic variables. Under our defined experimental conditions, the Hill's coefficient data of ours pointed towards a hitherto unreported non-cooperative nature of the binding (Table 4).…”

supporting

confidence: 53%

“…2 x 10 10 L/mol.s, the mechanism involves, at least in part, a static quenching mechanism. 8,9 The K SV values decreased with an increase in temperature. (Table 1a and Table 1b The values of K were of the order of 10 5 L/mol or greater, which indicated that there was good binding between flavonoids (Luteolin and Quercetin) and BSA.…”

Section: Resultsmentioning

confidence: 99%

“…(Table 2a and Table 2b). 13 Despite other papers documenting a number higher than 1, raising the possibility of the existence of more than one binding site, 5,8,14,16 definitive evidence regarding this is lacking. The positive entropy change ΔS 0 is indicative of the presence of hydrophobic interactions.…”

mentioning

confidence: 99%

“…16 Fluorescence spectroscopy results seem to point towards a static quenching mechanism under our defined experimental conditions (Table 1a and 1b). 5,7,8,10,13,14,17 There have been very few reports wherein a comparison has been made between luteolin and quercetin with respect to fluorescence spectroscopy data. 13,17 Unlike the experimental flow in these reports, we have adopted an experimental design wherein thermodynamic and docking data have also been incorporated (please see below).…”

mentioning

confidence: 99%

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A Correlative Multi-Spectroscopy and Docking Study for the Modeling of Drug (Luteolin and Quercetin) Binding to Bovine Serum Albumin– A Tool for the Determination of Binding Characteristics to Receptor Proteins

Krishnan¹,

Hiray²,

Vyas³

2018

IJPER

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The in vitro in silico experimental flow (multi-spectroscopy and docking) demonstrated the binding of Luteolin and Quercetin separately with Bovine Serum Albumin. For the first time, we are reporting the relative UV-visible spectroscopy-based hypsochromic shifts for both luteolin (3nm) and quercetin (4.1 nm) respectively. The drug-induced conformational change may lead to the possible shift in the tryptophan residue to a more hydrophobic environment. Our demonstration of an increased static quenching of the endogenous fluorophore in BSA validated the UV-visible spectroscopy data. However, detailed experiments will further delineate the possible relative contribution of dynamic quenching processes. The strong binding (binding constant values -10 5 L/mol) and the number of binding sites (1 for luteolin and quercetin) is consistent with published findings. Under our defined conditions, the hitherto unreported non-cooperative binding was demonstrated, based on the Hill's coefficient. Thermodynamic data qualitatively validated hydrophobicity (a positive entropy change ΔS 0 ); hydrogen bonding (a negative ΔH 0 ) and electrostatic interactions (a negative ΔH 0 and a positive ΔS 0 ). For the first time, the Infra-Red Spectroscopy (FT-IR) data showed ground state complex formation of the molecules with the model protein and may serve to corroborate our fluorescence (static quenching) data. Hydrogen bonds and hydrophobic interactions for both molecules (Ligplot Analysis) provide corroborative evidence for the molecular spectroscopy and thermodynamic data. This hitherto unreported, unique, combinatorial in vitro (multispectroscopy and thermodynamic measurements) in silico (docking and Ligplot-based analysis) experimental flow (specifically for luteolin and quercetin) provides a basis for extending such binding studies for novel receptors and/or ligands.

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Probing the binding of morin with alpha-2-macroglobulin using multi-spectroscopic and molecular docking approach

et al. 2023

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Mechanism evaluation of the interactions between flavonoids and bovine serum albumin based on multi-spectroscopy, molecular docking and Q-TOF HR-MS analyses

Cited by 55 publications

References 33 publications

Comparative study of the binding of 3 flavonoids to the fat mass and obesity‐associated protein by spectroscopy and molecular modeling

Comparative study of the binding of 3 flavonoids to the fat mass and obesity‐associated protein by spectroscopy and molecular modeling

A Correlative Multi-Spectroscopy and Docking Study for the Modeling of Drug (Luteolin and Quercetin) Binding to Bovine Serum Albumin– A Tool for the Determination of Binding Characteristics to Receptor Proteins

Probing the binding of morin with alpha-2-macroglobulin using multi-spectroscopic and molecular docking approach

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