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蝇子草和繁缕的体外COX抑制活性、液相色谱-质谱分析及分子对接研究

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

作者信息

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

机构信息

Department of Chemistry, Banasthali Vidyapith, Banasthali, Rajasthan, India.

Department of Pharmacy, Banasthali Vidyapith, Banasthali, Rajasthan, India.

出版信息

Cell Biochem Biophys. 2025 Mar;83(1):1009-1020. doi: 10.1007/s12013-024-01533-0. Epub 2024 Sep 24.

DOI:10.1007/s12013-024-01533-0
PMID:39313643
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 "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 IC 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.

摘要

蝇子草(Silene vulgaris (Moench) Garcke)和繁缕(Stellaria media (L.) Vill)是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可食用植物——蝇子草(Silene vulgaris (Moench) Garcke)和繁缕(Stellaria media (L.) Vill)各组分的抗炎潜力。使用BioVision“COX活性测定试剂盒(荧光法)”对MESV和MESM组分进行体外COX-2抑制潜力测定。对选定组分进行LC-MS分析,以鉴定生物活性化合物,并使用LibDock程序通过分子对接研究进一步验证其对靶酶的亲和力。体外COX抑制试验表明,蝇子草的己烷组分(HFSV)和繁缕的己烷组分(HFSM)对COX-2酶具有显著抑制作用,IC值分别为1.38μg/mL和1.51μg/mL。此外,LC-MS分析分别显示HFSV中存在46种化合物,HFSM中存在44种化合物。在HFSV和HFSM中鉴定出的生物活性化合物中,芥子酸和丁香酸与COX-2的对接分数良好,分别为89.256和82.168。此外,HFSM中的白杨素和HFSV中的鼠李素与COX-2的对接分数良好,分别为115.092和112.341,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结果突出了蝇子草和繁缕令人印象深刻的抗炎特性,需要进一步研究以将它们确立为炎症及相关问题管理中的治疗候选物。

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