Integrated Assessment of Antibacterial Activity, Polyphenol Composition, Molecular Docking, and ADME Properties of Romanian Oak and Fir Honeydew Honeys.

IF 4.3 2区 医学 Q1 INFECTIOUS DISEASES
Calin Hulea, Diana Obistioiu, Anca Hulea, Mukhtar Adeiza Suleiman, Doris Floares Oarga, Ersilia Alexa, Ilinca Merima Imbrea, Alina-Georgeta Neacșu, Marius Pentea, Cosmin Alin Popescu, Florin Imbrea
{"title":"Integrated Assessment of Antibacterial Activity, Polyphenol Composition, Molecular Docking, and ADME Properties of Romanian Oak and Fir Honeydew Honeys.","authors":"Calin Hulea, Diana Obistioiu, Anca Hulea, Mukhtar Adeiza Suleiman, Doris Floares Oarga, Ersilia Alexa, Ilinca Merima Imbrea, Alina-Georgeta Neacșu, Marius Pentea, Cosmin Alin Popescu, Florin Imbrea","doi":"10.3390/antibiotics14060592","DOIUrl":null,"url":null,"abstract":"<p><p><b>Background:</b> This study evaluated the polyphenolic composition, antibacterial activity, molecular docking interactions, and pharmacokinetic properties of Romanian oak and fir honeydew honeys. <b>Methods:</b> Spectrophotometric methods quantified total phenolic, flavonoid contents and antioxidant activity, and individual polyphenols were identified via HPLC-MS. Antibacterial efficacy against Gram-positive and Gram-negative bacteria was evaluated by determining the bacterial inhibition percentage and minimum inhibitory concentrations. The bioactive compounds identified via LC-MS analysis were used to further delineate the possible antibacterial activities in silico. Molecular docking was carried out to predict the binding interactions and complex formation of the identified compounds against protein crystal structures of the bacteria used in this study. Additionally, the pharmacokinetic profile of compounds with high inhibitory potential was assessed via ADMET (absorption, Distribution, Metabolism, Excretion, toxicity) predictors to ascertain their value. <b>Results:</b> Fir honeydew honey showed higher total phenolic (844.5 mg GAE/kg) and flavonoid contents (489.01 mg QUE/kg) compared to oak honeydew honey, correlating with more potent antioxidant activity (IC50 = 5.16 mg/mL). In vitro antimicrobial tests indicated a stronger inhibitory effect of fir honeydew honey, especially against Gram-positive strains like <i>S. aureus</i>, <i>S. pyogenes</i>, and <i>L. monocytogenes</i>, alongside certain Gram-negative strains such as <i>E. coli</i> and <i>H. influenzae</i>. Oak honeydew honey displayed selective antimicrobial action, particularly against <i>P. aeruginosa</i> and <i>S. typhimurium</i>. The docking outcomes showed rutin, rosmarinic acid, beta resorcylic acid, quercetin, ferulic acid, and p-coumaric acid have high inhibitory activities characterised by binding affinities and binding interactions against shiga toxin, riboflavin synthase, ATP-binding sugar transporter-like protein, undecaprenyl diphosphate synthase, putative lipoprotein, sortase A, and immunity protein, making them key contributors to the honey's antimicrobial activity. Moreover, beta-resorcylic acid, quercetin, ferulic acid, and p-coumaric acid revealed interesting ADMET scores that qualify honey to serve as a good antimicrobial agent. <b>Conclusions:</b> These findings support their potential use as natural antibacterial agents and emphasise the value of integrating chemical, biological, and computational approaches for multidisciplinary characterisations.</p>","PeriodicalId":54246,"journal":{"name":"Antibiotics-Basel","volume":"14 6","pages":""},"PeriodicalIF":4.3000,"publicationDate":"2025-06-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12189776/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Antibiotics-Basel","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.3390/antibiotics14060592","RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"INFECTIOUS DISEASES","Score":null,"Total":0}
引用次数: 0

Abstract

Background: This study evaluated the polyphenolic composition, antibacterial activity, molecular docking interactions, and pharmacokinetic properties of Romanian oak and fir honeydew honeys. Methods: Spectrophotometric methods quantified total phenolic, flavonoid contents and antioxidant activity, and individual polyphenols were identified via HPLC-MS. Antibacterial efficacy against Gram-positive and Gram-negative bacteria was evaluated by determining the bacterial inhibition percentage and minimum inhibitory concentrations. The bioactive compounds identified via LC-MS analysis were used to further delineate the possible antibacterial activities in silico. Molecular docking was carried out to predict the binding interactions and complex formation of the identified compounds against protein crystal structures of the bacteria used in this study. Additionally, the pharmacokinetic profile of compounds with high inhibitory potential was assessed via ADMET (absorption, Distribution, Metabolism, Excretion, toxicity) predictors to ascertain their value. Results: Fir honeydew honey showed higher total phenolic (844.5 mg GAE/kg) and flavonoid contents (489.01 mg QUE/kg) compared to oak honeydew honey, correlating with more potent antioxidant activity (IC50 = 5.16 mg/mL). In vitro antimicrobial tests indicated a stronger inhibitory effect of fir honeydew honey, especially against Gram-positive strains like S. aureus, S. pyogenes, and L. monocytogenes, alongside certain Gram-negative strains such as E. coli and H. influenzae. Oak honeydew honey displayed selective antimicrobial action, particularly against P. aeruginosa and S. typhimurium. The docking outcomes showed rutin, rosmarinic acid, beta resorcylic acid, quercetin, ferulic acid, and p-coumaric acid have high inhibitory activities characterised by binding affinities and binding interactions against shiga toxin, riboflavin synthase, ATP-binding sugar transporter-like protein, undecaprenyl diphosphate synthase, putative lipoprotein, sortase A, and immunity protein, making them key contributors to the honey's antimicrobial activity. Moreover, beta-resorcylic acid, quercetin, ferulic acid, and p-coumaric acid revealed interesting ADMET scores that qualify honey to serve as a good antimicrobial agent. Conclusions: These findings support their potential use as natural antibacterial agents and emphasise the value of integrating chemical, biological, and computational approaches for multidisciplinary characterisations.

罗马尼亚橡树和冷杉蜜露蜂蜜抗菌活性、多酚组成、分子对接和ADME特性的综合评价。
背景:本研究评估了罗马尼亚橡木和杉木甘露蜂蜜的多酚成分、抗菌活性、分子对接相互作用和药代动力学特性。方法:分光光度法测定总酚、类黄酮含量和抗氧化活性,HPLC-MS法测定单个多酚。通过测定细菌抑制率和最低抑菌浓度来评价对革兰氏阳性菌和革兰氏阴性菌的抑菌效果。通过LC-MS分析鉴定的生物活性化合物进一步描述了可能的抗菌活性。进行分子对接,以预测鉴定的化合物对本研究中使用的细菌蛋白质晶体结构的结合相互作用和复合物形成。此外,通过ADMET(吸收、分布、代谢、排泄、毒性)预测因子评估具有高抑制潜力的化合物的药代动力学特征,以确定其价值。结果:与橡木蜜相比,杉木蜜的总酚含量(844.5 mg GAE/kg)和类黄酮含量(489.01 mg QUE/kg)更高,抗氧化活性更强(IC50 = 5.16 mg/mL)。体外抗菌试验表明,冷杉甘露蜂蜜具有较强的抑制作用,特别是对革兰氏阳性菌株,如金黄色葡萄球菌、化脓性葡萄球菌和单核细胞增生乳杆菌,以及某些革兰氏阴性菌株,如大肠杆菌和流感嗜血杆菌。橡木甘露蜂蜜显示出选择性抗菌作用,特别是对铜绿假单胞菌和鼠伤寒沙门氏菌。对接结果显示,芦丁、迷迭香酸、-再环酸、槲皮素、阿魏酸和对香豆酸具有较高的抑制活性,其特征是对志贺毒素、核黄素合成酶、atp结合糖转运蛋白样蛋白、去戊烯酰二磷酸合成酶、推定脂蛋白、分类酶A和免疫蛋白具有结合亲和力和结合相互作用,是蜂蜜抗菌活性的关键因素。此外,-间环酸、槲皮素、阿魏酸和对香豆酸显示出有趣的ADMET分数,证明蜂蜜是一种很好的抗菌剂。结论:这些发现支持了它们作为天然抗菌剂的潜在用途,并强调了整合化学、生物和计算方法进行多学科表征的价值。
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
Antibiotics-Basel
Antibiotics-Basel Pharmacology, Toxicology and Pharmaceutics-General Pharmacology, Toxicology and Pharmaceutics
CiteScore
7.30
自引率
14.60%
发文量
1547
审稿时长
11 weeks
期刊介绍: Antibiotics (ISSN 2079-6382) is an open access, peer reviewed journal on all aspects of antibiotics. Antibiotics is a multi-disciplinary journal encompassing the general fields of biochemistry, chemistry, genetics, microbiology and pharmacology. Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible. Therefore, there is no restriction on the length of papers.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信