A combined spectroscopic, molecular docking and molecular dynamic simulation study on the interaction of quercetin with β-casein nanoparticles

Mehranfar, Fahimeh; Bordbar, Abdol‐Khalegh; Parastar, Hadi

doi:10.1016/j.jphotobiol.2013.07.019

Cited by 94 publications

(50 citation statements)

References 33 publications

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“…The value of r was smaller than 8 nm and the scale was 0.5R 0 < r < 1.5R 0 , which suggested the non-radiative energy transfer from a-glucosidase to kaempferol may occur (Wang, Zhang, Yan, & Gong, 2014). Moreover, the value of r was greater than R 0 , suggesting that kaempferol may strongly quench the intrinsic fluorescence of a-glucosidase and situate at close proximity to a-glucosidase fluorophore by a static quenching (Mehranfar, Bordbar, & Parastar, 2013).…”

Section: Energy Transfer Between Kaempferol and A-glucosidasementioning

confidence: 96%

Inhibitory kinetics and mechanism of kaempferol on α-glucosidase

et al. 2016

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Section: Energy Transfer Between Kaempferol and A-glucosidasementioning

confidence: 96%

Inhibitory kinetics and mechanism of kaempferol on α-glucosidase

et al. 2016

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“…The interactions between various molecules not only contribute to the stability and equilibrium of food systems, but also have a large influence in the formation of colloidal systems such as casein micelles and inclusion complexes (Alvira, 2017;Fourtaka, Christoforides, Mentzafos, & Bethanis, 2018;Mehranfar et al, 2013). The use of MD simulations has provided a small scale perspective to understand mechanisms of those interactions, as well as the effects of processing conditions on those molecules.…”

Section: Simulations To Evaluate the Dynamic Behaviors Of Componenmentioning

confidence: 99%

Molecular Dynamics Simulation for Mechanism Elucidation of Food Processing and Safety: State of the Art

Chen

Huang

Miao

et al. 2018

Comp Rev Food Sci Food Safe

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Molecular dynamics (MD) simulation is a useful technique to study the interaction between molecules and how they are affected by various processes and processing conditions. This review summarizes the application of MD simulations in food processing and safety, with an emphasis on the effects that emerging nonthermal technologies (for example, high hydrostatic pressure, pulsed electric field) have on the molecular and structural characteristics of foods and biomaterials. The advances and potential projection of MD simulations in the science and engineering aspects of food materials are discussed and focused on research work conducted to study the effects of emerging technologies on food components. It is expected by showing key case studies that it will stir novel developments as a valuable tool to study the effects of emerging food technologies on biomaterials. This review is useful to food researchers and the food industry, as well as researchers and practitioners working on flavor and nutraceutical encapsulations, dietary carbohydrate product developments, modified starches, protein engineering, and other novel food applications.

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“…The static quenching is usually resulted from the formation of a stable complex between the protein and quencher, while, the dynamic quenching is usually resulted from collisional encounters between the protein and quencher [33]. Both the static and dynamic quenching procedure can be described using the linear Stern-Volmer equation [34][35][36][37][38] as follows: As shown in Fig 4, the curves of F 0 /F versus [Q] had a good linearity when the ratio of C SaB / C BSA ranged from 0.5 to 6 and when the ratio of C HYSA /C BSA ranged from 5 to 20, which were plotted according to Eq (1). When the ratio of C SaB /C BSA was larger than 6, the Stern-Volmer plot of the SaB-BSA system changed to an upward curvature, indicating a combined quenching procedure at a higher concentration ratio of C SaB /C BSA .…”

Section: Fluorescence Parameter Analysismentioning

confidence: 99%

Interaction between the Natural Components in Danhong Injection (DHI) with Serum Albumin (SA) and the Influence of the Coexisting Multi-Components on the SaB-BSA Binding System: Fluorescence and Molecular Docking Studies

et al. 2015

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Danhong injection (DHI) is a widely used Chinese Materia Medica standardized product for the clinical treatment of ischemic encephalopathy and coronary heart disease. The bindings of eight natural components in DHI between bovine serum albumin (BSA) were studied by fluorescence spectroscopy technology and molecular docking. According to the results, the quenching process of salvianolic acid B and hydroxysafflor yellow A was a static quenching procedure through the analysis of quenching data by the Stern-Volmer equation, the modified Stern-Volmer equation, and the modified Scatchard equation. Meanwhile, syringin (Syr) enhanced the fluorescence of BSA, and the data were analyzed using the Lineweaver-Burk equation. Molecular docking suggested that all of these natural components bind to serum albumin at the site I location. Further competitive experiments of SaB confirmed the result of molecular docking studies duo to the displacement of warfarin by SaB. Base on these studies, we selected SaB as a research target because it presented the strongest binding ability to BSA and investigated the influence of the multi-components coexisting in DHI on the interaction between the components of the SaB-BSA binding system. The participation of these natural components in DHI affected the interaction between the components of the SaB-BSA system. Therefore, when DHI is used in mammals, SaB is released from serum albumin more quickly than it is used alone. This work would provide a new experiment basis for revealing the scientific principle of compatibility for Traditional Chinese Medicine.

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A combined spectroscopic, molecular docking and molecular dynamic simulation study on the interaction of quercetin with β-casein nanoparticles

Cited by 94 publications

References 33 publications

Inhibitory kinetics and mechanism of kaempferol on α-glucosidase

Inhibitory kinetics and mechanism of kaempferol on α-glucosidase

Molecular Dynamics Simulation for Mechanism Elucidation of Food Processing and Safety: State of the Art

Interaction between the Natural Components in Danhong Injection (DHI) with Serum Albumin (SA) and the Influence of the Coexisting Multi-Components on the SaB-BSA Binding System: Fluorescence and Molecular Docking Studies

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