Pharmacognostic analysis and antimalarial evaluation of quercetin in Ilex umbellulata bark using HPTLC, in vitro screening, molecular docking, and network pharmacology

IF 3.4 Q2 PHARMACOLOGY & PHARMACY
James H. Zothantluanga, Dipak Chetia, Yasangam Umbon, T. C. Lalhriatpuii, Dhritiman Roy, Nidahun Lamare, Salem Lalvenhimi
{"title":"Pharmacognostic analysis and antimalarial evaluation of quercetin in Ilex umbellulata bark using HPTLC, in vitro screening, molecular docking, and network pharmacology","authors":"James H. Zothantluanga,&nbsp;Dipak Chetia,&nbsp;Yasangam Umbon,&nbsp;T. C. Lalhriatpuii,&nbsp;Dhritiman Roy,&nbsp;Nidahun Lamare,&nbsp;Salem Lalvenhimi","doi":"10.1186/s43094-025-00771-0","DOIUrl":null,"url":null,"abstract":"<div><h3>Background</h3><p>The bark of <i>Ilex umbellulata</i> is traditionally used for the treatment of many diseases such as malaria. Despite its traditional relevance, the pharmacognostic parameters and pharmacological properties remained unexplored. In this study, we aim to develop the missing pharmacognostic parameters with modern analytical techniques and carry out multi-step computational studies to study the antimalarial potential of <i>I. umbellulata</i>.</p><h3>Results</h3><p>The bark was 2–6 mm thick, composed of different colored layers, and was bitter-sweet in taste. Powdered microscopy revealed the presence of starch granules, calcium oxalate crystals, cork cells, trichomes, and fibers. Physicochemical properties such as ash values (total, acid-insoluble, and water-soluble), extractive values (petroleum ether, chloroform, ethyl acetate, methanol, aqueous, 80% MeOH), moisture content, swelling index, fluorescence, and pH of the bark were determined. FT-IR fingerprint profiling of petroleum ether, chloroform, ethyl acetate, methanol, aqueous, and 80% MeOH extracts revealed characteristic bands at different wavelengths that are indicative of the presence of certain functional groups. HPTLC fingerprint profiling with a mobile phase of hexane: ethyl acetate: formic acid (4.5:5.5:0.5 v/v) revealed 9 characteristic peaks. With a mobile phase of toluene: ethyl acetate: formic acid (5:4:0.2 v/v), the validated TLC densitometric studies revealed the presence of 2.07 mg of quercetin (<i>R</i><sub>f</sub> = 0.477 ± 0.005) in 100 mg of 80% MeOH bark extract of <i>I. umbellulata</i>. JazQSAR web tool previously developed by us predicts the IC<sub>50</sub> of quercetin against <i>Plasmodium falciparum</i> as 3.88 ± 0.35 µM, which was not far from the practically observed value for quercetin. Multi-target molecular docking with a validated docking protocol revealed that quercetin could potentially interact with 20 proteins of <i>P. falciparum</i> that are highly expressed during the schizont and trophozoite stages. Network pharmacology studies revealed that quercetin could potentially alleviate malaria mainly by inhibiting pro-inflammatory response through the action of IL-4, IL-10, and IL-13 and by triggering the immune system.</p><h3>Conclusions</h3><p>The pharmacognostic parameters of <i>I. umbellulata</i> bark may be used as quality control parameters to aid in identification and authentication and to prevent adulteration. The results obtained from the multi-target molecular docking and network pharmacology studies support the use of <i>I. umbellulata</i> as a traditional herbal remedy against malaria.</p></div>","PeriodicalId":577,"journal":{"name":"Future Journal of Pharmaceutical Sciences","volume":"11 1","pages":""},"PeriodicalIF":3.4000,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://fjps.springeropen.com/counter/pdf/10.1186/s43094-025-00771-0","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Future Journal of Pharmaceutical Sciences","FirstCategoryId":"1085","ListUrlMain":"https://link.springer.com/article/10.1186/s43094-025-00771-0","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHARMACOLOGY & PHARMACY","Score":null,"Total":0}
引用次数: 0

Abstract

Background

The bark of Ilex umbellulata is traditionally used for the treatment of many diseases such as malaria. Despite its traditional relevance, the pharmacognostic parameters and pharmacological properties remained unexplored. In this study, we aim to develop the missing pharmacognostic parameters with modern analytical techniques and carry out multi-step computational studies to study the antimalarial potential of I. umbellulata.

Results

The bark was 2–6 mm thick, composed of different colored layers, and was bitter-sweet in taste. Powdered microscopy revealed the presence of starch granules, calcium oxalate crystals, cork cells, trichomes, and fibers. Physicochemical properties such as ash values (total, acid-insoluble, and water-soluble), extractive values (petroleum ether, chloroform, ethyl acetate, methanol, aqueous, 80% MeOH), moisture content, swelling index, fluorescence, and pH of the bark were determined. FT-IR fingerprint profiling of petroleum ether, chloroform, ethyl acetate, methanol, aqueous, and 80% MeOH extracts revealed characteristic bands at different wavelengths that are indicative of the presence of certain functional groups. HPTLC fingerprint profiling with a mobile phase of hexane: ethyl acetate: formic acid (4.5:5.5:0.5 v/v) revealed 9 characteristic peaks. With a mobile phase of toluene: ethyl acetate: formic acid (5:4:0.2 v/v), the validated TLC densitometric studies revealed the presence of 2.07 mg of quercetin (Rf = 0.477 ± 0.005) in 100 mg of 80% MeOH bark extract of I. umbellulata. JazQSAR web tool previously developed by us predicts the IC50 of quercetin against Plasmodium falciparum as 3.88 ± 0.35 µM, which was not far from the practically observed value for quercetin. Multi-target molecular docking with a validated docking protocol revealed that quercetin could potentially interact with 20 proteins of P. falciparum that are highly expressed during the schizont and trophozoite stages. Network pharmacology studies revealed that quercetin could potentially alleviate malaria mainly by inhibiting pro-inflammatory response through the action of IL-4, IL-10, and IL-13 and by triggering the immune system.

Conclusions

The pharmacognostic parameters of I. umbellulata bark may be used as quality control parameters to aid in identification and authentication and to prevent adulteration. The results obtained from the multi-target molecular docking and network pharmacology studies support the use of I. umbellulata as a traditional herbal remedy against malaria.

采用HPTLC、体外筛选、分子对接、网络药理学等方法分析小黄皮槲皮素的生药学及抗疟作用
传统上,伞形冬青的树皮被用于治疗许多疾病,如疟疾。尽管其传统的相关性,生药学参数和药理学性质仍未被探索。在本研究中,我们旨在利用现代分析技术开发缺失的生药学参数,并进行多步计算研究,以研究伞形莲的抗疟潜力。结果树皮厚2 ~ 6mm,由不同颜色层组成,口感苦甜。粉末显微镜显示淀粉颗粒、草酸钙晶体、软木细胞、毛状体和纤维的存在。测定树皮的理化性质,如灰分值(总灰分、酸不溶性和水溶性)、萃取值(石油醚、氯仿、乙酸乙酯、甲醇、水溶液、80%甲醇)、水分含量、膨胀指数、荧光和pH值。石油醚、氯仿、乙酸乙酯、甲醇、水溶液和80%甲醇提取物的FT-IR指纹图谱显示了不同波长的特征波段,表明某些官能团的存在。以正己烷:乙酸乙酯:甲酸(4.5:5.5:0.5 v/v)为流动相进行HPTLC指纹图谱分析,发现9个特征峰。以甲苯:乙酸乙酯:甲酸(5:4:2 0 v/v)为流动相,经验证的薄层色谱密度分析发现,100 mg 80% MeOH的小红花树皮提取物中槲皮素含量为2.07 mg (Rf = 0.477±0.005)。我们先前开发的JazQSAR网络工具预测槲皮素对恶性疟原虫的IC50为3.88±0.35µM,与槲皮素的实际观测值相差不大。多靶点分子对接和验证对接方案显示槲皮素可能与恶性疟原虫在分裂体和滋养体阶段高表达的20个蛋白相互作用。网络药理学研究表明,槲皮素主要通过IL-4、IL-10和IL-13的作用抑制促炎反应和触发免疫系统来缓解疟疾。结论伞形树皮的生药学参数可作为质量控制参数,有助于鉴别和防止掺假。多靶点分子对接和网络药理学研究结果支持了伞形草作为传统中药治疗疟疾的作用。
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
自引率
0.00%
发文量
44
审稿时长
23 weeks
期刊介绍: Future Journal of Pharmaceutical Sciences (FJPS) is the official journal of the Future University in Egypt. It is a peer-reviewed, open access journal which publishes original research articles, review articles and case studies on all aspects of pharmaceutical sciences and technologies, pharmacy practice and related clinical aspects, and pharmacy education. The journal publishes articles covering developments in drug absorption and metabolism, pharmacokinetics and dynamics, drug delivery systems, drug targeting and nano-technology. It also covers development of new systems, methods and techniques in pharmacy education and practice. The scope of the journal also extends to cover advancements in toxicology, cell and molecular biology, biomedical research, clinical and pharmaceutical microbiology, pharmaceutical biotechnology, medicinal chemistry, phytochemistry and nutraceuticals.
×
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:481959085
Book学术官方微信