The Interaction between Resveratrol and Lipase Was Studied by Multispectral Method and Molecular Docking Simulation DOI
Menghan Wang, Xiaoxia Wang,

Jisheng Sun

и другие.

Опубликована: Янв. 1, 2024

Язык: Английский

The Interaction between Resveratrol and Lipase Was Studied by Multispectral Method and Molecular Docking Simulation DOI
Menghan Wang, Xiaoxia Wang,

Jisheng Sun

и другие.

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

Процитировано

0
Formation and stabilization mechanism of Ginsenoside Rg3 inclusion complexes based on molecular simulation DOI

Shili Pan,

Wei Shen,

Xuehui Ding

и другие.

Pharmaceutical Development and Technology, Год журнала: 2025, Номер unknown, С. 1 - 18

Опубликована: Янв. 2, 2025

The formation of inclusion complexes between Ginsenoside Rg3 and cyclodextrins represents a promising strategy to enhance the solubility G-Rg3. Nevertheless, molecular mechanisms underlying interaction G-Rg3 have yet be fully elucidated. In this study, we employed combination simulation experimental methodologies identify most effective solubilizing carriers among G-Rg3, β-cyclodextrin (β-CD), 2-hydroxypropyl-β-cyclodextrin (HP-β-CD), 2,6-dimethyl-β-cyclodextrin (DM-β-CD). formed with HP-β-CD demonstrates superior stability water compared those β-CD DM-β-CD. preparation process for was optimized through an orthogonal testing approach. optimal conditions were determined mass ratio 1:125, time 2 h, temperature 30 °C. confirmed using DSC, Fourier Transform Infrared FTIR, XRD techniques. vitro tests indicated that 2.9 times greater than Molecular dynamics (MD) simulations provided insights into stabilize their solubility. primary force identified as van der Waals force.

Язык: Английский

Процитировано

0
Regioselective sulfenylation of indoles using sulfonyl hydrazides: In silico design, DFT calculation, hirshfeld surface analysis, ADMET study, molecular docking and anticancer activity DOI
Ashvani Yadav, Vishal Singh, Rohit Kumar

и другие.

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141346 - 141346

Опубликована: Янв. 1, 2025

Язык: Английский

Процитировано

0
Design, synthesis, molecular docking, DFT analysis, dynamics simulation and cytotoxicity evaluation of coumarin derivatives as acetylcholinesterase (AChE) inhibitors against alzheimer's disease DOI

Shivangi Rai,

Vishal Singh, Iqrar Ahmad

и другие.

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141436 - 141436

Опубликована: Янв. 1, 2025

Язык: Английский

Процитировано

0
Unusual transformation of 4-hydroxy-6-methyl-3-nitro-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione into 1-methyl-4-substituted amino-2-oxo-1,2-dihydroquinoline-3-carboxylic acids DOI
Al‐Shimaa Badran, Magdy A. Ibrahim, Mai Mostafa

и другие.

Tetrahedron, Год журнала: 2025, Номер unknown, С. 134532 - 134532

Опубликована: Фев. 1, 2025

Язык: Английский

Процитировано

0
Synthetic approaches for novel 3-heteroaryl-4-hydroxy-1-methylquinoline-2(1H)one: spectroscopic characterization, molecular docking and DFT investigations DOI Creative Commons
M. Mostafa, Magdy A. Ibrahim, Salah S. Ibrahim

и другие.

RSC Advances, Год журнала: 2025, Номер 15(9), С. 6718 - 6736

Опубликована: Янв. 1, 2025

Ring opening and recyclization reactions with 4-hydroxy-6-methyl-3-nitro-2 H -pyrano[3,2- c ]quinoline-2,5(6 )-dione (1) was examined towards some carbon nucleophilic reagents.

Язык: Английский

Процитировано

0
Molecular dynamics simulation study on adsorption of imidazoline and quinoline derivatives on Fe (001) surface DOI
Xiaqing Li, Xing Zhang,

Zhaojun Chunyu

и другие.

Applied Surface Science, Год журнала: 2025, Номер unknown, С. 163247 - 163247

Опубликована: Апрель 1, 2025

Язык: Английский

Процитировано

0
Comprehensive Exploration of Thiophene-Tagged 2-(2-Hydrazinyl)thiazole Derivatives: Synthesis, Structural Characterization, Antimicrobial Potential, and Computational Insights DOI
Rahul A. Shinde, Vishnu A. Adole,

Gauri S. Bagdane

и другие.

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 142453 - 142453

Опубликована: Апрель 1, 2025

Язык: Английский

Процитировано

0
Integrated Computational and Experimental Approaches to Identify New Papain-Like Protease Inhibitors DOI
Rahul Singh, Amit Dhiman,

Mahima Chauhan

и другие.

Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 140460 - 140460

Опубликована: Окт. 1, 2024

Язык: Английский

Процитировано

1
The Interaction between Resveratrol and Lipase Was Studied by Multispectral Method and Molecular Docking Simulation DOI
Menghan Wang, Xiaoxia Wang,

Jisheng Sun

и другие.

Опубликована: Янв. 1, 2024

Язык: Английский

Процитировано

0