Study on the interaction of ertugliflozin with human serum albumin in vitro by multispectroscopic methods, molecular docking, and molecular dynamics simulation

Wang, Wenjing; Gan, Na; Sun, Qiaomei; Wu, Di; Gan, Ruixue; Zhang, Man; Tang, Peixiao; Li, Hui

doi:10.1016/j.saa.2019.04.047

Cited by 43 publications

(18 citation statements)

References 33 publications

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“…While in dynamic quenching, interaction between quencher and excited fluorescence molecule results in radiationless deactivation of the fluorophore. For static quenching, the quenching constant ( K sv ) decreases with the increase of temperature, while the dynamic quenching is just the opposite. , The quenching constant can be calculated by Stern–Volmer equation: where F 0 and F are the fluorescence intensities at the maximal emission wavelength of PTAI without or with HSA, respectively. [ Q ] represents the concentration of the HSA.…”

Section: Resultsmentioning

confidence: 99%

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Human Serum Albumin-Occupying-Based Fluorescence Turn-On Analysis of Antiepileptic Drug Tiagabine Hydrochloride

et al. 2020

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Tiagabine hydrochloride (TGB) is a clinically frequently used drug for anticonvulsion and reducing epileptic frequency. Over administration of TGB could bring about adverse effects, such as speech disorder, depression, and even suicidal tendencies. Therefore, accessible and sensitive assay for analysis of TGB becomes an urgent need toward guiding clinical medication. Here, we present the first report on fluorescence turn-on detection of TGB in urine testing. In this protocol, a fluorescent dye, perylene tetracarboxylic acid imide derivative (PTAI), is found specifically occupying the Sudlow site II of human serum albumin (HSA) and displays a new phenomenon of binding-induced quenching (BIQ). In presence of TGB, competitive binding of the TGB to the site II of HSA will trigger release of PTAI, thus successfully lighting up the fluorescence of PTAI. This label-free assay enjoys a broader working range (1–350 μM) and lower detection limit (0.218 μM) than the traditional liquid chromatography method and is uninterfered by the miscellaneous in the artificial urine. The BIQ probe highlights the merits of HSA as a quencher and a molecular recognition unit, and it opens up a way for studying drug-HSA interaction mechanism and noninvasive pharmaceutical testing.

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Section: Resultsmentioning

confidence: 99%

“…For static quenching, the quenching constant (K sv ) decreases with the increase of temperature, while the dynamic quenching is just the opposite. 44,45 The quenching constant can be calculated by Stern−Volmer equation: 46 ) where F 0 and F are the fluorescence intensities at the maximal emission wavelength of PTAI without or with HSA, respectively.…”

mentioning

confidence: 99%

Human Serum Albumin-Occupying-Based Fluorescence Turn-On Analysis of Antiepileptic Drug Tiagabine Hydrochloride

et al. 2020

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“…Fluorescence was measured with DNSA at a constant concentration at 0.5 × 10 –4 m (50 µ m ) in the presence of 0.5 × 10 –5 m (5 µ m ) protein, according to Wang et al. [ 40 ] and Szkudlarek et al., [ 41 ] with minor modification. The emission spectra of DNSA‐protein complexes were recorded from 400 to 600 nm using an excitation wavelength of 350 nm; the slit width for excitation and emission was 5 nm.…”

Section: Methodsmentioning

confidence: 99%

Effect of (E,E)‐2,4‐decadienal on Side‐Chain Modification, Conformation Change, and Aggregation of Bovine Serum Albumin

et al. 2021

Euro J Lipid Sci & Tech

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Protein modification by active aldehydes is associated with ageing and some chronic diseases, and it is closely related to food quality and safety. In this study, the modification of bovine serum albumin (BSA) using trans,trans-2,4-decadienal at various concentrations (0-10 mm) is investigated. The results show that the changes in the number of free amino groups and arginine residues, carbonyl formation, aggregation characteristics, and fluorescent lipofuscin-like pigments (LFLP) fluorescence are more severe at (E,E)-2,4-decadienal concentrations of 4-10 mm, whereas the conformational changes are more significant at low concentrations (0.1-2 mm). In the BSA modified by 1-10 mm (E,E)-2,4-decadienal, the microenvironment of tryptophan residues to become more hydrophobic, the structure became compact, hydrophobic binding sites decreases, molecular weight and particle size increases, and covalently cross-linked heterogeneous aggregates increases. At the same time, the relationship between the oxidation parameters and samples is explained using principal component analysis and hierarchical cluster analysis. Practical Applications: (E,E)-2,4-decadienal is highly electrophilically active with biomacromolecules. However, compared to the widely studied malonaldehyde (MDA), acrolein (ACR), 4-hydroxynonenal (HNE), and 4-oxo-trans-2-nonenal (ONE)-protein adducts, research on the modification of a protein by (E,E)-2,4-decadienal is insufficient, and the chemical nature of (E,E)-2,4-decadienal-protein adducts is not clear. This study may be useful for extending our understanding of the specific role of (E,E)-2,4-decadienal in the formation of modified proteins during the occurrence of chronic diseases and provides a theoretical reference for food quality and safety problems caused by protein carbonylation during processing and storage.

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“…Molecular docking is a technique for exploring the interaction modes between molecules. The acting forces between molecules include hydrogen bonding, van der Waals forces, hydrophobic interaction, electrostatic interaction, p-p stacking and salt bonding (Zhu et al, 2018;Wang et al, 2019c;Wu et al, 2019b;Yasrebi et al, 2019). Hydrogen bonding is produced by the covalent bonding of hydrogen atoms with more electronegative atoms, such as oxygen, nitrogen and sulphur (Cleland, 2010;Liu et al, 2019;van der Lubbe & Fonseca Guerra, 2019).…”

Section: The Mechanisms Of Interactions Between Moleculesmentioning

confidence: 99%

Recent developments in molecular docking technology applied in food science: a review

Tao

Huang

Wang

et al. 2019

Int J of Food Sci Tech

137

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Molecular docking is a theoretical simulation method based on bioinformatics, which studies the interaction between molecules (such as ligands and receptors), and predicts their binding modes and affinity via a computer platform. This technology acts as a promising mean in medicinal chemistry such as structurebased rational drug design, which is accepted by researchers in the scientific community. During recent years, various fundamental studies involving biomolecular interaction in the food matrix have gradually emerged. The remarkable advantages of molecular docking such as predicting experiments are attracting increasing attention for its application potential in various fields. This review presents the theory and software development of molecular docking, and emphasises its application in the field of food science, including nutritional components and food safety. Moreover, the operational mechanisms of molecular docking are further summarised in this review.

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Study on the interaction of ertugliflozin with human serum albumin in vitro by multispectroscopic methods, molecular docking, and molecular dynamics simulation

Cited by 43 publications

References 33 publications

Human Serum Albumin-Occupying-Based Fluorescence Turn-On Analysis of Antiepileptic Drug Tiagabine Hydrochloride

Human Serum Albumin-Occupying-Based Fluorescence Turn-On Analysis of Antiepileptic Drug Tiagabine Hydrochloride

Effect of (E,E)‐2,4‐decadienal on Side‐Chain Modification, Conformation Change, and Aggregation of Bovine Serum Albumin

Recent developments in molecular docking technology applied in food science: a review

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