Insights on the in-vitro binding characteristics of human α-1-acid glycoprotein (HAG) with JAK inhibitor ocalcitinib: Multi-spectroscopic analysis combined with theoretical calculations

Journal of Molecular Structure, Год журнала: 2024, Номер 1310, С. 138136 - 138136

Опубликована: Март 23, 2024

Язык: Английский

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The Interaction between Resveratrol and Lipase Was Studied by Multispectral Method and Molecular Docking Simulation

Опубликована: Янв. 1, 2025

Molecular mechanism of interaction between resveratrol and lipase was studied using fluorescence spectroscopy (fluorescence spectrum, synchronous fluorescence, Three-dimensional fluorescence), ultraviolet-visible(UV-vis) spectroscopy, circular dichroic chromatography molecular docking method. The experiments (The Stern−Volmer quenching constants (Ksv)) indicated that quenched the intrinsic through static mechanism. number binding site about one. thermodynamic functions ΔG<0,ΔS<0 ΔH<0 process, which combination process spontaneous exothermic reaction Hydrogen bonds van der Waals forces effect main force them. Uv-vis spectra, spectra three-dimensional analysis showed induced changes in microenvironment around fluorophores lipase, resulting alteration spatial structure lipase. Circular contents α-helix, β-turn β-sheet were decreased of, random coil increased. All these experimental results verified reasonably explained by result. Results from this study should be useful to elucidate mechanisms contribute make full use pharmaceutical industry.

Язык: Английский

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Structural and anti-ovarian cancer insights into the immunoglobulin G-glabridin nanocomplex

International Journal of Biological Macromolecules, Год журнала: 2025, Номер unknown, С. 140038 - 140038

Опубликована: Янв. 1, 2025

Язык: Английский

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Study on Interaction Between 5‐(4 Methoxyphenyl)‐1‐Phenyl‐1H‐1,2,3‐Triazole with High‐Abundant Blood Proteins and Identification of Low‐Abundant Proteins by Serum Proteomics

Journal of Separation Science, Год журнала: 2025, Номер 48(1)

Опубликована: Янв. 1, 2025

ABSTRACT A comprehensive strategy, including spectroscopic, molecular simulation, proteomics, and bioinformatics techniques, was employed to investigate a novel triazole, 5‐(4‐methoxyphenyl)‐1‐phenyl‐1H‐1,2,3‐triazole, its interactions with high‐abundance blood proteins, identification of low‐abundance proteins. The binding constants thermodynamic parameters the triazole two globular human serum albumin, immunoglobulin G (HIgG), were obtained by spectroscopic techniques computational chemistry. two‐dimensional gel electrophoresis in combination matrix‐assisted laser desorption/ionization time‐of‐flight mass spectrometry isolate identify differentially expressed proteins samples following exposure triazole. results indicated that there is strong albumin/HIgG hydrophobic interaction plays main role system. There 21 highly identified from intervened By analysis, one differential kininogen‐1 protein, explore mechanism action 5‐(4‐methoxyphenyl)‐1‐phenyl‐1H‐1,2,3‐triazole intervention on kallikrein–kinin signaling pathways related HeLa cervical cancer cells. displayed antiproliferative activity significantly altered kallikrein‐10 expression, suggesting possible antitumor involving These research findings provide scientific insights for further development application 1,2,3‐triazole compound. study highlights potential compound as multifunctional pharmaceutical agent, particularly therapies, lays foundation future clinical applications targeting drug–protein interactions.

Язык: Английский

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Uncovering the Interaction of 2‐(4‐Aminophenyl) benzothiazole with Human Serum Albumin: A Combined Spectroscopic and Docking Study

ChemistrySelect, Год журнала: 2025, Номер 10(16)

Опубликована: Апрель 1, 2025

Abstract Drug interactions with receptors determine their biological activity. Among the proteins, human serum albumin (HSA) is most commonly used as model protein to explore such interactions. The heterocyclic molecule, 2‐(4‐aminophenyl) benzothiazole (APB), known have various potential. binding of APB HSA has been presented by looking into parameters and effect on structural aspect protein. constant (K b ), number sites (n), quenching SV bimolecular (k q ) estimated from experimental spectroscopic methods. was found be in order 10 5 M −1 . Quenching fluorescence at 303, 308, 313 K showed a dynamic nature quenching. spontaneous negative free energy change (ΔG 0 ). binding's enthalpy (ΔH0) entropy (ΔS0) changes suggested significant role electrostatic force. Site‐specific marker displacement studies revealed subdomain IIA. Circular dichroism (CD) no visible HSA. finding corroborated molecular docking that location This study may help understand its analogues or related structures aid designing molecules better

Язык: Английский

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Exploring the binding characteristics between lorlatinib and human alpha-1-acid glycoprotein: Multispectral and molecular modeling techniques

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Год журнала: 2024, Номер 326, С. 125197 - 125197

Опубликована: Сен. 23, 2024

Язык: Английский

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Study on Interaction with High-Abundant Blood Proteins and Identification of Low-Abundant Proteins to 5-Phenyl-1-(P-Tolyl)-1h-1,2,3-Triazole by Serum Proteomics

Опубликована: Янв. 1, 2024

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Язык: Английский

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Study on Interaction with High-Abundant Blood Proteins and Identification of Low-Abundant Proteins to 5-Phenyl-1-(P-Tolyl)-1h-1,2,3-Triazole by Serum Proteomics

Опубликована: Янв. 1, 2024

In this study, a comprehensive investigation was undertaken to elucidate simple triazole compound, 5-phenyl-1-(p-tolyl)-1H-1,2,3-triazole (PPTT), its interactions with high-abundant proteins and identification of low-abundant by serum proteomics. Employing combination spectroscopic techniques computational chemistry, the between PPTT three high-abundance blood globular proteins, namely human albumin (HSA), immunoglobulin G (HIgG), hemoglobin (BHb), were explored, thereby ascertaining their binding constants thermodynamic parameters at molecular level. Subsequently, based on differential proteomics, utilizing two-dimensional gel electrophoresis (2-DE) in conjunction matrix-assisted laser desorption time-of-flight mass spectrometry (MALDI-TOF-MS), research team isolated identified differentially expressed low-abundance samples following exposure PPTT. The results showed that there twenty highly from intervened One apolipoprotein A-1 (ApoA-1) protein, selected as possible target explore mechanism action intervention related signaling pathways involved Hep G2 cells. These findings offer scientifically sound guidance for further in-depth exploration, development, application 1,2,3-triazole compound.

Язык: Английский

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Synthesis of a Bodipy-Quinoline Dyad Probe and Studies of its Biophysical Interactions with Fibrinogen/Hsa by Spectral and Computational Methods

Опубликована: Янв. 1, 2024

Язык: Английский

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Linamarin Binding to Human Serum Albumin. A Spectroscopic and Molecular Docking Approach

ChemistrySelect, Год журнала: 2024, Номер 9(35)

Опубликована: Сен. 12, 2024

Abstract The interaction between linamarin (LIN), a cyanogenic glycoside, and human serum albumin (HSA) was studied by multiple spectroscopic techniques molecular docking simulation. All measurements were performed under physiological conditions. obtained results (including the binding constants, effective quenching constant number of sites) showed that complex HSA‐LIN is formed. values Stern‐Volmer constants (6.70×10 3 , 5.53×10 1.95×10 ) indicate fluorescence HSA static. Results site marker experiments LIN mainly located in I (subdomain IIA) HSA. thermodynamic parameters process occurs spontaneously through hydrophobic interactions. Molecular are good agreement with experimental data. Furthermore, computational revealed binds cavity TRP 214, is, subdomain IIA (site I) This comprehensive study provides deeper insight into ligand which may be useful drug design pharmacology.

Язык: Английский

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