Investigation on the binding interaction between rice glutelin and epigallocatechin-3-gallate using spectroscopic and molecular docking simulation

Xu, Yujia; Dai, Taotao; Li, Ti; Huang, Kechou; Li, Yuting; Liu, Chengmei

doi:10.1016/j.saa.2019.03.091

Cited by 19 publications

(14 citation statements)

References 37 publications

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“…Often, they result in luminance (fluorescence) quenching, which is either static or dynamic [89]. Fluorescence emission spectra are commonly utilised to determine the type of quenching with the Stern-Volmer equation [89,90],…”

Section: Overview Of the Kinetic And Thermodynamic Approach On Proteimentioning

confidence: 99%

“…where, [Q] is the ligand concentration, τ o is the unquenched lifetime of the protein, k q is the protein quenching rate constant, k sv is the Stern-Volmer quenching constant, and F o and F are the emission intensities of the protein-ligand system before and after the addition of the ligand [90]. By plotting the emission intensity, F o /F, against ligand concentration, we expect to obtain a linear relationship with a slope that is equal to the value of k sv or k q τ o [88] .…”

Section: Overview Of the Kinetic And Thermodynamic Approach On Proteimentioning

confidence: 99%

“…The results indicated the domination of hydrophobic interactions over the hydrogen bonds in this system [111]. When the same protein was modelled against epigallocatechin gallate (EGCG), it was suggested that the hydroxyl groups of EGCG bind to five amino acids of the protein, mostly with His, Met, Lys, Ser and Gly residues, while the pi-alkyl groups of EGCG bind to only three Val groups of rice glutelin through hydrophobic interactions, hence hydrogen bonding dominated over hydrophobic association ( Figure 5 in Xu et al [90]). In rice glutelin-linoleic acid complexes, the association is mainly via van der Waals forces with 13 different amino acids at 15 distinct binding sites (Leu, Asp, Glu, Cys, Arg, Pro, Thr, Gln, Gly, Asn, Cys, Ala, and Phe) and two hydrogen bonds with Val and Arg residues [95].…”

Section: Pinpointing the Biding Sies With Molecular Docking Simulationsmentioning

confidence: 99%

“…Figure 5. (A) Three-dimensional (3D) docking model of rice glutelin (RG)-EGCG interaction simulated by Discovery Studio 3.0 (Accelrys Inc., USA), (B) The hydrogen bond surface of protein receptor interacting with EGCG, the blue and green colors represent the donor and acceptor of hydrogen bonds, respectively, and (C) Two-dimensional (2D) schematic interaction diagram between EGCG and RG, the color of amino acid residues is drawn by interaction (with permission from Xu et al [90]). -Secondary and tertiary structure of protein changed (protein surface became more hydrophilic) -Formation of new non-covalent forces (inter-and intramolecular interactions, e.g.…”

Section: Pinpointing the Biding Sies With Molecular Docking Simulationsmentioning

confidence: 99%

“…Hydrogen bonding and hydrophobic associations cause changes in secondary structure of protein [90] Zein EGCG, Quercetagetin and chlorogenic acid…”

Section: Fs Mdsmentioning

confidence: 99%

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Molecular Functionality of Plant Proteins from Low- to High-Solid Systems with Ligand and Co-Solute

Paramita¹,

Panyoyai

Kasapis

2020

IJMS

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In the food industry, proteins are regarded as multifunctional systems whose bioactive hetero-polymeric properties are affected by physicochemical interactions with the surrounding components in formulations. Due to their nutritional value, plant proteins are increasingly considered by the new product developer to provide three-dimensional assemblies of required structure, texture, solubility and interfacial/bulk stability with physical, chemical or enzymatic treatment. This molecular flexibility allows them to form systems for the preservation of fresh food, retention of good nutrition and interaction with a range of microconstituents. While, animal- and milk-based proteins have been widely discussed in the literature, the role of plant proteins in the development of functional foods with enhanced nutritional profile and targeted physiological effects can be further explored. This review aims to look into the molecular functionality of plant proteins in relation to the transport of bioactive ingredients and interaction with other ligands and proteins. In doing so, it will consider preparations from low- to high-solids and the effect of structural transformation via gelation, phase separation and vitrification on protein functionality as a delivery vehicle or heterologous complex. Applications for the design of novel functional foods and nutraceuticals will also be discussed.

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Section: Overview Of the Kinetic And Thermodynamic Approach On Proteimentioning

confidence: 99%

Section: Overview Of the Kinetic And Thermodynamic Approach On Proteimentioning

confidence: 99%

Section: Pinpointing the Biding Sies With Molecular Docking Simulationsmentioning

confidence: 99%

Section: Pinpointing the Biding Sies With Molecular Docking Simulationsmentioning

confidence: 99%

“…Hydrogen bonding and hydrophobic associations cause changes in secondary structure of protein [90] Zein EGCG, Quercetagetin and chlorogenic acid…”

Section: Fs Mdsmentioning

confidence: 99%

See 3 more Smart Citations

Molecular Functionality of Plant Proteins from Low- to High-Solid Systems with Ligand and Co-Solute

Paramita¹,

Panyoyai

Kasapis

2020

IJMS

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Comparative study of the interaction mechanism of astilbin, isoastilbin, and neoastilbin with CYP3A4

Tao,

Fan,

Wang

et al. 2023

Luminescence

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The interactions of human CYP3A4 with three selected isomer flavonoids, such as astilbin, isoastilbin and neoastilbin, were clarified using spectral analysis, molecular docking, and molecular dynamics simulation. During binding with the three flavonoids, the intrinsic fluorescence of CYP3A4 was statically quenched in static mode with nonradiative energy conversion. The fluorescence and ultraviolet/visible (UV/vis) data revealed that the three flavonoids had a moderate and stronger binding affinity with CYP3A4 due to the order of the Ka1 and Ka2 values ranging from 104 to 105 L·mol−1. In addition, astilbin had the highest affinity with CYP3A4, then isoastilbin and neoastilbin, at the three experimental temperatures. Multispectral analysis confirmed that binding of the three flavonoids resulted in clear changes in the secondary structure of CYP3A4. It was found from fluorescence, UV/vis and molecular docking analyses that these three flavonoids strongly bound to CYP3A4 by means of hydrogen bonds and van der Waals forces. The key amino acids around the binding site were also elucidated. Furthermore, the stabilities of the three CYP3A4 complexes were evaluated using molecular dynamics simulation.

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Interaction mechanism of pelargonidin against tyrosinase by multi‐spectroscopy and molecular docking

Tao

Chen

Fan

et al. 2022

J of Molecular Recognition

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The interaction mechanism of pelargonidin (PG) with tyrosinase was investigated by multi-spectroscopy and molecular docking. As a result, PG had strong inhibitory activity on tyrosinase with the IC 50 value of 41.94 Â 10 À6 molÁL À1 . The inhibition type of PG against tyrosinase was determined as a mixed-mode. Meanwhile, the fluorescence of tyrosinase was quenched statically by PG, and accompanied by non-radiative energy transfer. The three-dimensional (3-D) fluorescence, ultravioletvisible spectroscopy (UV-Vis) and circular dichroism spectroscopies (CD) indicated that PG decreased the hydrophobicity of the micro-environment around tryptophan (Trp) and tyrosine (Tyr), which resulted in the conformational change of tyrosinase. In addition, fluorescence and molecular docking analysis indicated that PG bound to tyrosinase via hydrogen bonds (H-bonds) and van der Waals force (vdW force). We herein recommended that PG might be a potential candidate drug for the treatment of melanin-related diseases.

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Investigation on the binding interaction between rice glutelin and epigallocatechin-3-gallate using spectroscopic and molecular docking simulation

Cited by 19 publications

References 37 publications

Molecular Functionality of Plant Proteins from Low- to High-Solid Systems with Ligand and Co-Solute

Molecular Functionality of Plant Proteins from Low- to High-Solid Systems with Ligand and Co-Solute

Comparative study of the interaction mechanism of astilbin, isoastilbin, and neoastilbin with CYP3A4

Interaction mechanism of pelargonidin against tyrosinase by multi‐spectroscopy and molecular docking

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