Phytochemical Analysis, Radical Scavenging Activity, and Molecular Docking Studies of Heliotropium sibiricum (L.) J.I.M.Melo

IF 1.8 4区医学 Q4 BIOCHEMICAL RESEARCH METHODS

Biomedical Chromatography Pub Date : 2025-06-16 DOI:10.1002/bmc.70147

Alper Durmaz, Erdi Can Aytar, Betül Aydın, Emine İncilay Torunoğlu, Fatma Gönül Solmaz, Altevir Rossato Viana, Ayşen Melda Çolak, Erico Marlon Moraes Flores

{"title":"Phytochemical Analysis, Radical Scavenging Activity, and Molecular Docking Studies of Heliotropium sibiricum (L.) J.I.M.Melo","authors":"Alper Durmaz, Erdi Can Aytar, Betül Aydın, Emine İncilay Torunoğlu, Fatma Gönül Solmaz, Altevir Rossato Viana, Ayşen Melda Çolak, Erico Marlon Moraes Flores","doi":"10.1002/bmc.70147","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>This study explores the phytochemical profile and molecular docking properties of <i>Heliotropium sibiricum</i> (L.) J.I.M.Melo, as detailed in <i>Kew Bull</i>. 77: 970 (2022). Antioxidant assays revealed strong radical scavenging activity (DPPH: 0.14 ± 0.02 μg/mL) and moderate iron chelation capacity (4.23 ± 0.99 mg/mL). The extract exhibited high phenolic (393.79 ± 30.14 μg/mL) and flavonoid (50.76 ± 1.40 μg/mL) contents. Enzymatic antioxidant assays showed notable activities: MDA (0.2141 ± 0.0047 μM), CAT (426 ± 14.73 U/mg), PO (8.366 ± 0.15 U/mg), SOD (53.13 ± 1.41 U/mg), and Mn-SOD (7.63 ± 0.31 U/mg). GC–MS analysis identified major compounds including pyrrolidine (15.08%), neophytadiene (9.40%), 9,12,15-octadecatrienoic acid (9.75%), and 2-pentadecanone, 6,10,14-trimethyl- (7.19%). Molecular docking revealed binding energies ranging from −3.4 to −5.2 kcal/mol, with 1,2-cyclohexanedimethanol showing the strongest interaction. These results demonstrate the plant's significant antioxidant potential and suggest that its bioactive constituents may serve as promising candidates for pharmacological development.</p>\n </div>","PeriodicalId":8861,"journal":{"name":"Biomedical Chromatography","volume":"39 7","pages":""},"PeriodicalIF":1.8000,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Biomedical Chromatography","FirstCategoryId":"3","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/bmc.70147","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"BIOCHEMICAL RESEARCH METHODS","Score":null,"Total":0}

引用次数: 0

Abstract

This study explores the phytochemical profile and molecular docking properties of Heliotropium sibiricum (L.) J.I.M.Melo, as detailed in Kew Bull. 77: 970 (2022). Antioxidant assays revealed strong radical scavenging activity (DPPH: 0.14 ± 0.02 μg/mL) and moderate iron chelation capacity (4.23 ± 0.99 mg/mL). The extract exhibited high phenolic (393.79 ± 30.14 μg/mL) and flavonoid (50.76 ± 1.40 μg/mL) contents. Enzymatic antioxidant assays showed notable activities: MDA (0.2141 ± 0.0047 μM), CAT (426 ± 14.73 U/mg), PO (8.366 ± 0.15 U/mg), SOD (53.13 ± 1.41 U/mg), and Mn-SOD (7.63 ± 0.31 U/mg). GC–MS analysis identified major compounds including pyrrolidine (15.08%), neophytadiene (9.40%), 9,12,15-octadecatrienoic acid (9.75%), and 2-pentadecanone, 6,10,14-trimethyl- (7.19%). Molecular docking revealed binding energies ranging from −3.4 to −5.2 kcal/mol, with 1,2-cyclohexanedimethanol showing the strongest interaction. These results demonstrate the plant's significant antioxidant potential and suggest that its bioactive constituents may serve as promising candidates for pharmacological development.

查看原文本刊更多论文

西伯利亚Heliotropium （L. sibiricum）植物化学分析、自由基清除活性及分子对接研究J.I.M.Melo

研究了西伯利亚Heliotropium sibiricum （L.）的植物化学特征和分子对接特性。j.i.m.梅洛，详情见《邱牛》，77:970（2022）。抗氧化实验显示，具有较强的自由基清除能力（DPPH: 0.14±0.02 μg/mL）和中等的铁螯合能力（4.23±0.99 mg/mL）。提取物中酚类化合物（393.79±30.14 μg/mL）和黄酮类化合物（50.76±1.40 μg/mL）含量较高。酶促抗氧化活性：MDA（0.2141±0.0047 μM）、CAT（426±14.73 U/mg）、PO（8.366±0.15 U/mg）、SOD（53.13±1.41 U/mg）和Mn-SOD（7.63±0.31 U/mg）。GC-MS分析鉴定出主要化合物为吡咯烷（15.08%）、新植物二烯（9.40%）、9,12,15-十八碳三烯酸（9.75%）和2-戊烷酮，6,10,14-三甲基-(7.19%)。分子对接的结合能在−3.4 ~−5.2 kcal/mol之间，1,2-环己二甲醇的相互作用最强。这些结果证明了该植物具有显著的抗氧化潜力，并表明其生物活性成分可能成为药理开发的有希望的候选者。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Biomedical Chromatography 生物-分析化学

CiteScore

3.60

自引率

5.60%

发文量

268

审稿时长

2.3 months

期刊介绍： Biomedical Chromatography is devoted to the publication of original papers on the applications of chromatography and allied techniques in the biological and medical sciences. Research papers and review articles cover the methods and techniques relevant to the separation, identification and determination of substances in biochemistry, biotechnology, molecular biology, cell biology, clinical chemistry, pharmacology and related disciplines. These include the analysis of body fluids, cells and tissues, purification of biologically important compounds, pharmaco-kinetics and sequencing methods using HPLC, GC, HPLC-MS, TLC, paper chromatography, affinity chromatography, gel filtration, electrophoresis and related techniques.