Anti-inflammatory properties of allylic sulfone derivative: In vitro and in silico investigations using DFT and molecular dynamics

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL Journal of Molecular Structure Pub Date : 2025-09-05 Epub Date: 2025-04-18 DOI:10.1016/j.molstruc.2025.142429

Sourav Kumar , Rupali Choudhary , Ghazala Khanum , Shaghaf Mobin Ansari , Syed Mohib Ali , Gurleen Kour , Saleem Javed , Zabeer Ahmed , Bhahwal Ali Shah

引用次数: 0

Abstract

The development of new agents capable of modulating the inflammatory response has attracted significant attention for managing inflammatory diseases. In our study, we investigated the use of an allylic sulfone-based compound as a potential anti-inflammatory agent. Our research involved testing this compound on LPS-induced murine macrophages, and we found it significantly reduced nitric oxide as well as levels of the pro-inflammatory cytokines TNF-α and IL-6. In addition, we used computational analyses, such as DFT calculations, molecular docking, and dynamics simulations, to understand its electronic properties and drug-receptor interactions. The results support its potential as a new anti-inflammatory agent.

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烯丙基砜衍生物的抗炎特性：利用DFT和分子动力学进行体外和计算机研究

开发能够调节炎症反应的新制剂在治疗炎症性疾病方面备受关注。在我们的研究中，我们调查了一种烯丙基砜基化合物作为潜在抗炎剂的使用情况。我们的研究包括在 LPS 诱导的小鼠巨噬细胞上测试这种化合物，结果发现它能显著降低一氧化氮以及促炎细胞因子 TNF-α 和 IL-6 的水平。此外，我们还利用 DFT 计算、分子对接和动力学模拟等计算分析来了解它的电子特性和药物与受体的相互作用。研究结果支持其作为一种新型抗炎药物的潜力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.