In Vitro COX Inhibitory Activity, LC-MS Analysis and Molecular Docking Study of Silene vulgaris and Stellaria media.

IF 1.8 4区生物学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY

Cell Biochemistry and Biophysics Pub Date : 2024-09-24 DOI:10.1007/s12013-024-01533-0

Pooja Chak, Akansha Bisht, Deepti Choudhary, Smita Jain, Priyanka Joshi, Sonika Jain, Pankaj Jain, Jaya Dwivedi, Swapnil Sharma

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引用次数: 0

Abstract

Silene vulgaris (Moench) Garcke and Stellaria media (L.) Vill is a perennial wild weed species belonging to the Caryophyllaceae family and is widely available and abundant in the environment. The present study has aimed to evaluate the anti-inflammatory potential of two underutilized wild edible plants, Silene vulgaris (Moench) Garcke and Stellaria media (L.) Vill. fractions employing in-vitro COX inhibitory assay. Invitro COX-2 inhibitory potential of MESV and MESM fractions was carried out using BioVision^R "COX Activity Assay Kit (Fluorometric)". LC-MS analysis of selected fractions was conducted to identify bioactive compounds that were further validated for their affinity determination toward target enzymes employing molecular docking studies using the LibDock program. In-vitro COX inhibitory assay revealed that hexane fraction of S. vulgaris (HFSV) and hexane fraction of S. media (HFSM) caused impressive inhibition of COX-2 enzyme with IC₅₀ values 1.38 µg/mL and 1.51 µg/mL respectively. Further, LC-MS analysis revealed the presence of 46 compounds in HFSV and 44 compounds in HFSM respectively. Amongst identified bioactive compounds in HFSV and HFSM, sinapinic acid and syringic acid showed good docking scores with COX-2 i.e., 89.256, and 82.168 respectively. Also, the availability of chrysin in HFSM and rhamnetin in HFSV exhibited good docking scores i.e., 115.092, and 112.341 with a selective affinity towards COX-2. The findings of in-vitro COX Inhibitory Activity and molecular docking studies highlighted the impressive anti-inflammatory properties of S. vulgaris and S. media, and require further investigations to establish them as therapeutic candidates in the management of inflammation and related issues.

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Silene vulgaris 和 Stellaria media 的体外 COX 抑制活性、LC-MS 分析和分子对接研究。

Silene vulgaris (Moench) Garcke 和 Stellaria media (L.) Vill 是属于石竹科的多年生野生杂草物种，在环境中广泛存在且数量丰富。本研究旨在通过体外 COX 抑制试验，评估两种未充分利用的野生食用植物 Silene vulgaris (Moench) Garcke 和 Stellaria media (L.) Vill.使用 BioVisionR "COX 活性检测试剂盒（荧光法）"对 MESV 和 MESM 萃取物进行体外 COX-2 抑制潜力检测。对所选馏分进行了 LC-MS 分析，以确定生物活性化合物，并通过使用 LibDock 程序进行分子对接研究，进一步验证了这些化合物对目标酶的亲和力。体外 COX 抑制试验显示，粗壮褐藻的正己烷馏分（HFSV）和褐藻培养基的正己烷馏分（HFSM）对 COX-2 酶具有显著的抑制作用，IC50 值分别为 1.38 µg/mL 和 1.51 µg/mL。此外，LC-MS 分析显示，HFSV 和 HFSM 中分别含有 46 种和 44 种化合物。在 HFSV 和 HFSM 中发现的生物活性化合物中，山奈酸和丁香酸与 COX-2 的对接得分较高，分别为 89.256 分和 82.168 分。此外，HFSM 中的菊黄素和 HFSV 中的鼠李素也显示出良好的对接得分，即 115.092 分和 112.341 分，对 COX-2 具有选择性亲和力。体外 COX 抑制活性和分子对接研究的结果突显了 S. vulgaris 和 S. media 令人印象深刻的抗炎特性，需要进一步研究，将其确立为治疗炎症和相关问题的候选疗法。

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来源期刊

Cell Biochemistry and Biophysics 生物-生化与分子生物学

CiteScore

4.40

自引率

0.00%

发文量

审稿时长

7.5 months

期刊介绍： Cell Biochemistry and Biophysics (CBB) aims to publish papers on the nature of the biochemical and biophysical mechanisms underlying the structure, control and function of cellular systems The reports should be within the framework of modern biochemistry and chemistry, biophysics and cell physiology, physics and engineering, molecular and structural biology. The relationship between molecular structure and function under investigation is emphasized. Examples of subject areas that CBB publishes are: · biochemical and biophysical aspects of cell structure and function; · interactions of cells and their molecular/macromolecular constituents; · innovative developments in genetic and biomolecular engineering; · computer-based analysis of tissues, cells, cell networks, organelles, and molecular/macromolecular assemblies; · photometric, spectroscopic, microscopic, mechanical, and electrical methodologies/techniques in analytical cytology, cytometry and innovative instrument design For articles that focus on computational aspects, authors should be clear about which docking and molecular dynamics algorithms or software packages are being used as well as details on the system parameterization, simulations conditions etc. In addition, docking calculations (virtual screening, QSAR, etc.) should be validated either by experimental studies or one or more reliable theoretical cross-validation methods.