Characterization of the interactions of human serum albumin with carmine and amaranth using multi-spectroscopic techniques and molecular docking

Wang, Jun; Cheng, Jing-jing; Cheng, Jing-hui; Liang, Wei

doi:10.1007/s11694-022-01529-5

Cited by 2 publications

(3 citation statements)

References 29 publications

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“…Furthermore, HSA plays a vital role influencing their pharmacokinetics and pharmacodynamics [ 24 ]. The investigation of human serum albumin (HSA) and drug interactions has been greatly aided by molecular docking [ 19 , 25 ]. The technique of molecular docking enables the prediction of binding modes and affinity between drugs and HAS [ 22 ].…”

Section: Introductionmentioning

confidence: 99%

Exploration of Binding Affinities of a 3β,6β-Diacetoxy-5α-cholestan-5-ol with Human Serum Albumin: Insights from Synthesis, Characterization, Crystal Structure, Antioxidant and Molecular Docking

Alam

2023

Molecules

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The present study describes the synthesis, characterization, and in vitro molecular interactions of a steroid 3β,6β-diacetoxy-5α-cholestan-5-ol. Through conventional and solid-state methods, a cholestane derivative was successfully synthesized, and a variety of analytical techniques were employed to confirm its identity, including high-resolution mass spectrometry (HRMS), Fourier transforms infrared (FT-IR), nuclear magnetic resonance (NMR), elemental analysis, and X-ray single-crystal diffraction. Optimizing the geometry of the steroid was undertaken using density functional theory (DFT), and the results showed great concordance with the data from the experiments. Fluorescence spectral methods and ultraviolet–vis absorption titration were employed to study the in vitro molecular interaction of the steroid regarding human serum albumin (HSA). The Stern-Volmer, modified Stern-Volmer, and thermodynamic parameters’ findings showed that steroids had a significant binding affinity to HSA and were further investigated by molecular docking studies to understand the participation of active amino acids in forming non-bonding interactions with steroids. Fluorescence studies have shown that compound 3 interacts with human serum albumin (HSA) through a static quenching mechanism. The binding affinity of compound 3 for HSA was found to be 3.18 × 104 mol−1, and the Gibbs free energy change (ΔG) for the binding reaction was −9.86 kcal mol−1 at 298 K. This indicates that the binding of compound 3 to HSA is thermodynamically favorable. The thermodynamic parameters as well as the binding score obtained from molecular docking at various Sudlow’s sites was −8.2, −8.5, and −8.6 kcal/mol for Sites I, II, and III, respectively, supporting the system’s spontaneity. Aside from its structural properties, the steroid demonstrated noteworthy antioxidant activity, as evidenced by its IC50 value of 58.5 μM, which is comparable to that of ascorbic acid. The findings presented here contribute to a better understanding of the pharmacodynamics of steroids.

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Section: Introductionmentioning

confidence: 99%

Exploration of Binding Affinities of a 3β,6β-Diacetoxy-5α-cholestan-5-ol with Human Serum Albumin: Insights from Synthesis, Characterization, Crystal Structure, Antioxidant and Molecular Docking

Alam

2023

Molecules

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“…[13][14][15] Finally, network pharmacology assays were used to explore the binding of the four target compounds to XOD and verify the results of the ultrafiltration experiments. [16][17][18] Accordingly, compound activities can be systematically and accurately examined by combining experimental and virtual methods. 19,20 Currently, under activity guidance, we use consecutive HSCCC to separate the rough body of P. umbellatus.…”

Section: Introductionmentioning

confidence: 99%

“…Based on the results, molecular docking and molecular dynamics simulations were used to simulate the binding of the active substances of the monomer to XOD 13–15 . Finally, network pharmacology assays were used to explore the binding of the four target compounds to XOD and verify the results of the ultrafiltration experiments 16–18 . Accordingly, compound activities can be systematically and accurately examined by combining experimental and virtual methods 19,20 …”

Section: Introductionmentioning

confidence: 99%

Rapid screening, isolation, and activity evaluation of potential xanthine oxidase inhibitors in Polyporus umbellatus and mechanism of action in the treatment of gout

Liu,

Zhuang,

et al. 2023

Phytochemical Analysis

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IntroductionStudies show that Polyporus umbellatus has some pharmacological effects in enhancing immunity and against gout.ObjectivesWe aimed to establish new techniques for extraction, biological activity screening, and preparation of xanthine oxidase inhibitors (XODIs) from P. umbellatus.MethodsFirst, the extraction of P. umbellatus was investigated using the back propagation (BP) neural network genetic algorithm mathematical regression model, and the extraction variables were optimised to maximise P. umbellatus yield. Second, XODIs were rapidly screened using ultrafiltration, and the change of XOD activity was tested by enzymatic reaction kinetics experiment to reflect the inhibitory effect of active compounds on XOD. Meanwhile, the potential anti‐gout effects of the obtained active substances were verified using molecular docking, molecular dynamics simulations, and network pharmacology analysis. Finally, with activity screening as guide, a high‐speed countercurrent chromatography (HSCCC) method combined with consecutive injection and two‐phase solvent system preparation using the UNIFAC mathematical model was successfully developed for separation and purification of XODIs, and the XODIs were identified using MS and NMR.ResultsThe results verified that polyporusterone A, polyporusterone B, ergosta‐4,6,8(14),22‐tetraen‐3‐one, and ergosta‐7,22‐dien‐3‐one of P. umbellatus exhibited high biological affinity towards XOD. Their structures have been further identified by NMR, indicating that the method is effective and applicable for rapid screening and identification of XODIs.ConclusionThis study provides new ideas for the search for natural XODIs active ingredients, and the study provide valuable support for the further development of functional foods with potential therapeutic benefits.

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Characterization of the interactions of human serum albumin with carmine and amaranth using multi-spectroscopic techniques and molecular docking

Cited by 2 publications

References 29 publications

Exploration of Binding Affinities of a 3β,6β-Diacetoxy-5α-cholestan-5-ol with Human Serum Albumin: Insights from Synthesis, Characterization, Crystal Structure, Antioxidant and Molecular Docking

Exploration of Binding Affinities of a 3β,6β-Diacetoxy-5α-cholestan-5-ol with Human Serum Albumin: Insights from Synthesis, Characterization, Crystal Structure, Antioxidant and Molecular Docking

Rapid screening, isolation, and activity evaluation of potential xanthine oxidase inhibitors in Polyporus umbellatus and mechanism of action in the treatment of gout

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