Atomic-scale investigation of the interactions between tetrabromobisphenol A, tetrabromobisphenol S and bovine trypsin by spectroscopies and molecular dynamics simulations

Ding, Keke; Zhang, Huanxin; Wang, Haifei; Lv, Xuan; Pan, Liumeng; Zhang, Wenjing; Zhuang, Shulin

doi:10.1016/j.jhazmat.2015.07.050

Cited by 65 publications

(18 citation statements)

References 48 publications

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“…e . the detection by the CD spectrum, the attenuated total reflection infrared spectrum (ATR-IR), and the fluorescence spectrum [44–46]. In this work, fluorescence spectrum experiments, synchronous fluorescence experiments and fluorescence polarization experiments were used to investigate protein conformation.…”

Section: Discussionmentioning

confidence: 99%

α-Mangostin Extraction from the Native Mangosteen (Garcinia mangostana L.) and the Binding Mechanisms of α-Mangostin to HSA or TRF

Guo

Wang³

et al. 2016

PLoS ONE

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In order to obtain the biological active compound, α-mangostin, from the traditional native mangosteen (Garcinia mangostana L.), an extraction method for industrial application was explored. A high yield of α-mangostin (5.2%) was obtained by extraction from dried mangosteen pericarps with subsequent purification on macroporous resin HPD-400. The chemical structure of α-mangostin was verified mass spectrometry (MS), nuclear magnetic resonance (1H NMR and 13C NMR), infrared spectroscopy (IR) and UV-Vis spectroscopy. The purity of the obtained α-mangostin was 95.6% as determined by HPLC analysis. The binding of native α-mangostin to human serum albumin (HSA) or transferrin (TRF) was explored by combining spectral experiments with molecular modeling. The results showed that α-mangostin binds to HSA or TRF as static complexes but the binding affinities were different in different systems. The binding constants and thermodynamic parameters were measured by fluorescence spectroscopy and absorbance spectra. The association constant of HSA or TRF binding to α-mangostin is 6.4832×105 L/mol and 1.4652×105 L/mol at 298 K and 7.8619×105 L/mol and 1.1582×105 L/mol at 310 K, respectively. The binding distance, the energy transfer efficiency between α-mangostin and HSA or TRF were also obtained by virtue of the Förster theory of non-radiation energy transfer. The effect of α-mangostin on the HSA or TRF conformation was analyzed by synchronous spectrometry and fluorescence polarization studies. Molecular docking results reveal that the main interaction between α-mangostin and HSA is hydrophobic interactions, while the main interaction between α-mangostin and TRF is hydrogen bonding and Van der Waals forces. These results are consistent with spectral results.

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Section: Discussionmentioning

confidence: 99%

α-Mangostin Extraction from the Native Mangosteen (Garcinia mangostana L.) and the Binding Mechanisms of α-Mangostin to HSA or TRF

Guo

Wang³

et al. 2016

PLoS ONE

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“…The stock solutions of GS and GS‐adenine were dissolved in ethanol with the final concentration ranging from 0.4×10 −5 to 3.2×10 −5 mol/L. The fluorescence emission spectra were recorded from 250 to 500 nm with an excitation wavelength of 280 nm at 298 K and 310 K. Excitation and emission slits were set to 2.5 nm [56] …”

Section: Methodsmentioning

confidence: 99%

Delivery Mechanism of the Pharmaceutical Complex of Genistein‐Adenine Based on Spectroscopic and Molecular Modelling at Atomic Scale

Shao

Guo²,

Zhao

et al. 2021

Chemistry & Biodiversity

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Genistein (GS) exhibits various biological activities, but its clinical application is limited because of the low bioavailability. In this study, a GS‐adenine pharmaceutical complex was prepared through solvent evaporation to improve the bioavailability of GS, and a molecular model of a two‐component supramolecular pharmacological transport mechanism was established. The structure of GS‐adenine was characterized, in addition, interaction patterns between GS and adenine were investigated using density functional theory. The results showed that the solubility of GS‐adenine was five times higher than that of GS, and the cumulative release rate of GS‐adenine was 86 %. The results of fluorescence spectroscopy and molecular dynamic simulations showed that GS‐adenine bound to the Sudlow's site I of HSA mainly through hydrophobic interactions. This study provides a useful reference for synthesizing pharmaceutical complexes to improve solubility and for exploring the mechanism of multiple pharmaceutical components in vivo.

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“…The more details of MD could be found in former reference. [41][42][43]…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

Bisphenol A (BPA) binding on full‐length architectures of estrogen receptor

Liu

Ying

et al. 2018

J of Cellular Biochemistry

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Previous research has shown that the major toxicity mechanism for many environment chemicals is binding with estrogen receptor (ER) and blocking endogenous estrogen access, including bisphenol A (BPA). However, the molecular level understanding the global consequence of BPA binding on the full-length architectures of ER is largely unknown, which is a necessary stage to evaluate estrogen-like toxicity of BPA. In the present work, the consequence of BPA on full-length architectures of ER was firstly modeled based on molecular dynamics, focusing on the cross communication between multi-domains including ligand binding domain (LBD) and DNA binding domain (DBD). The study proved consequence of BPA upon full-length ER structure was dependent on long-range communications between multiple protein domains. The allosteric effects occurring in LBD units could alter dimerization formation through a crucial change in residue-residue connections, which resulted in relaxation of DBD. It indicated BPA could present consequence on the full-size receptor, not only on the separate domains, but also on the cross communication among LBD, DBD, and DNA molecules. It might provide detailed insight into the knowledge about the structural characteristics of ER and its role in gene regulation, which eventually helped us evaluate the estrogen-like toxicity upon BPA binding with full-length ER.

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Atomic-scale investigation of the interactions between tetrabromobisphenol A, tetrabromobisphenol S and bovine trypsin by spectroscopies and molecular dynamics simulations

Cited by 65 publications

References 48 publications

α-Mangostin Extraction from the Native Mangosteen (Garcinia mangostana L.) and the Binding Mechanisms of α-Mangostin to HSA or TRF

α-Mangostin Extraction from the Native Mangosteen (Garcinia mangostana L.) and the Binding Mechanisms of α-Mangostin to HSA or TRF

Delivery Mechanism of the Pharmaceutical Complex of Genistein‐Adenine Based on Spectroscopic and Molecular Modelling at Atomic Scale

Bisphenol A (BPA) binding on full‐length architectures of estrogen receptor

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