• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利：CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法，用中文像聊天一样搜索，搜遍4000万医学文献。AI智能推荐，让科研检索更轻松。

立即免费搜索

文件翻译

保留排版，准确专业，支持PDF/Word/PPT等文件格式，支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述，25分钟生成高质量综述，智能提取关键信息，辅助科研写作。

立即免费体验

运用化学计量学工具预测巴西锡叶藤科植物中异喹啉生物碱的抗SARS-CoV-2潜力

Predicting the Anti-SARS-CoV-2 Potential of Isoquinoline Alkaloids from Brazilian Siparunaceae Species Using Chemometric Tools.

作者信息

Gomes Brendo Araujo, Fernandes Diégina Araújo, Mendonça Simony Carvalho, Campos Mariana Freire, da Fonseca Thamirys Silva, Constant Larissa Esteves Carvalho, de Sousa Natalia Ferreira, Priscila Barros de Menezes Renata, de Oliveira Beatriz Albuquerque Custódio, da Silva Costa Stephany, Frensel Giovanna Barbosa, Rosa Alice Santos, Oliveira Thamara Kelcya Fonseca, Tucci Amanda Resende, Lima Júlia Nilo Henrique, Ferreira Vivian Neuza Santos, Miranda Milene Dias, Allonso Diego, Scotti Marcus Tullius, Leitão Suzana Guimarães, Leitão Gilda Guimarães

机构信息

Programa de Pós-Graduação em Biotecnologia Vegetal e Bioprocessos, Centro de Ciências da Saúde, Universidade Federal do Rio de Janeiro, Rio de Janeiro 21941-902, RJ, Brazil.

Departamento de Produtos Naturais e Alimentos, Faculdade de Farmácia, Universidade Federal do Rio de Janeiro, Rio de Janeiro 21941-902, RJ, Brazil.

出版信息

Int J Mol Sci. 2025 Jan 13;26(2):633. doi: 10.3390/ijms26020633.

DOI:10.3390/ijms26020633
PMID:
39859347
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11765762/
Abstract

The COVID-19 pandemic has caused over 7 million deaths globally in the past four years. spp. (Siparunaceae), which is used in Brazilian folk medicine, is considered a genus with potential antiviral alternatives. This study explored the correlation between phytochemicals in leaf extracts (, , , , and ) and their potential against various SARS-CoV-2 targets. In vitro assays examined interactions between the spike protein and the ACE2 receptor, protease activity, and viral replication inhibition in Calu-3 cell models. UHPLC-MS/MS analysis, processed with MZmine and evaluated chemometrically, revealed isoquinoline alkaloids with bulbocapnine, showing promising therapeutic potential. Predictions regarding absorption, distribution, metabolism, excretion, and toxicity were conducted, along with molecular docking and dynamics simulations, to evaluate protein-ligand interaction stability. The results confirmed the antiviral activity of the genus against SARS-CoV-2 targets, with 92% of the extracts maintaining over 70% cellular viability at 200 μg·mL and 80% achieving more than 50% viral activity suppression at 50 μg·mL. These findings highlight the potential of isoquinoline alkaloids as novel anti-coronavirus agents and support the need for further exploration, isolation, and testing of compounds in the fight against COVID-19.

摘要

在过去四年中，新冠疫情已在全球造成超过700万人死亡。巴西民间医学中使用的西帕鲁纳属（Siparunaceae）植物被认为是具有潜在抗病毒替代物的一个属。本研究探讨了 叶提取物（ 、 、 、 和 ）中的植物化学成分与其对各种新冠病毒靶点的潜在作用之间的相关性。体外试验检测了刺突蛋白与血管紧张素转换酶2（ACE2）受体之间的相互作用、蛋白酶活性以及在Calu-3细胞模型中的病毒复制抑制情况。采用MZmine进行处理并经化学计量学评估的超高效液相色谱-串联质谱（UHPLC-MS/MS）分析揭示了含有紫堇灵的异喹啉生物碱，显示出有前景的治疗潜力。进行了关于吸收、分布、代谢、排泄和毒性的预测，以及分子对接和动力学模拟，以评估蛋白质-配体相互作用的稳定性。结果证实了西帕鲁纳属植物对新冠病毒靶点的抗病毒活性，92%的提取物在200 μg·mL时保持超过70%的细胞活力，80%的提取物在50 μg·mL时实现超过50%的病毒活性抑制。这些发现突出了异喹啉生物碱作为新型抗冠状病毒药物的潜力，并支持在抗击新冠疫情中对 属化合物进行进一步探索、分离和测试的必要性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/85368557c3c2/ijms-26-00633-g016.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/8459673a4810/ijms-26-00633-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/478381e343d8/ijms-26-00633-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/cf589a799b43/ijms-26-00633-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/c52da71c3714/ijms-26-00633-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/dd0d6ff92329/ijms-26-00633-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/f038615f2e2f/ijms-26-00633-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/829c9c861c83/ijms-26-00633-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/f3c80464688b/ijms-26-00633-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/bd93baf30514/ijms-26-00633-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/0fa6c682983c/ijms-26-00633-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/5307fab317bc/ijms-26-00633-g011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/6fdf033ba9cb/ijms-26-00633-g012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/d0f96581b4db/ijms-26-00633-g013.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/954ee709ecae/ijms-26-00633-g014.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/cac0efd9cc66/ijms-26-00633-g015.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/85368557c3c2/ijms-26-00633-g016.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/8459673a4810/ijms-26-00633-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/478381e343d8/ijms-26-00633-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/cf589a799b43/ijms-26-00633-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/c52da71c3714/ijms-26-00633-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/dd0d6ff92329/ijms-26-00633-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/f038615f2e2f/ijms-26-00633-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/829c9c861c83/ijms-26-00633-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/f3c80464688b/ijms-26-00633-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/bd93baf30514/ijms-26-00633-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/0fa6c682983c/ijms-26-00633-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/5307fab317bc/ijms-26-00633-g011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/6fdf033ba9cb/ijms-26-00633-g012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/d0f96581b4db/ijms-26-00633-g013.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/954ee709ecae/ijms-26-00633-g014.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/cac0efd9cc66/ijms-26-00633-g015.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e0e0/11765762/85368557c3c2/ijms-26-00633-g016.jpg

相似文献

1
Predicting the Anti-SARS-CoV-2 Potential of Isoquinoline Alkaloids from Brazilian Siparunaceae Species Using Chemometric Tools.运用化学计量学工具预测巴西锡叶藤科植物中异喹啉生物碱的抗SARS-CoV-2潜力
Int J Mol Sci. 2025 Jan 13;26(2):633. doi: 10.3390/ijms26020633.
2
Alkaloids from Siparuna (Siparunaceae) are predicted as the inhibitors of proteolysis and plasma coagulation caused by snake venom and potentially counteract phospholipase A activity of Bothrops jararaca.西帕鲁那生物碱（铁青树科）被预测为蛇毒引起的蛋白水解和血浆凝固的抑制剂，并可能对抗矛头蝮蛇的磷脂酶 A 活性。
J Ethnopharmacol. 2024 Oct 5;332:118349. doi: 10.1016/j.jep.2024.118349. Epub 2024 May 16.
3
Amazonian Siparuna extracts as potential anti-influenza agents: Metabolic fingerprinting.亚马逊西帕鲁那提取物作为潜在的抗流感药物：代谢指纹图谱。
J Ethnopharmacol. 2021 Apr 24;270:113788. doi: 10.1016/j.jep.2021.113788. Epub 2021 Jan 8.
4
Active components in Ephedra sinica stapf disrupt the interaction between ACE2 and SARS-CoV-2 RBD: Potent COVID-19 therapeutic agents.麻黄中的活性成分破坏 ACE2 与 SARS-CoV-2 RBD 的相互作用：有效的 COVID-19 治疗药物。
J Ethnopharmacol. 2021 Oct 5;278:114303. doi: 10.1016/j.jep.2021.114303. Epub 2021 Jun 5.
5
Network pharmacology, molecular docking, and dynamics analyses to predict the antiviral activity of ginger constituents against coronavirus infection.网络药理学、分子对接和动力学分析预测姜的成分抗冠状病毒感染的抗病毒活性。
Sci Rep. 2024 May 27;14(1):12059. doi: 10.1038/s41598-024-60721-3.
6
In-vitro and in-silico evaluation of rue herb for SARS-CoV-2 treatment.体外和计算机模拟评估芸香科植物治疗 SARS-CoV-2。
Int Immunopharmacol. 2024 Dec 25;143(Pt 1):113318. doi: 10.1016/j.intimp.2024.113318. Epub 2024 Oct 10.
7
Withanone from Attenuates SARS-CoV-2 RBD and Host ACE2 Interactions to Rescue Spike Protein Induced Pathologies in Humanized Zebrafish Model.Withanone 抑制 SARS-CoV-2 RBD 与宿主 ACE2 的相互作用，挽救人源化斑马鱼模型中 Spike 蛋白诱导的病理损伤。
Drug Des Devel Ther. 2021 Mar 11;15:1111-1133. doi: 10.2147/DDDT.S292805. eCollection 2021.
8
Tinocordiside from (Giloy) May Curb SARS-CoV-2 Contagion by Disrupting the Electrostatic Interactions between Host ACE2 and Viral S-Protein Receptor Binding Domain.（吉尔勒）中的新化合物 Tinocordiside 可能通过破坏宿主 ACE2 和病毒 S-蛋白受体结合域之间的静电相互作用来抑制 SARS-CoV-2 的传播。
Comb Chem High Throughput Screen. 2021;24(10):1795-1802. doi: 10.2174/1386207323666201110152615.
9
Multidisciplinary Approaches Identify Compounds that Bind to Human ACE2 or SARS-CoV-2 Spike Protein as Candidates to Block SARS-CoV-2-ACE2 Receptor Interactions.多学科方法鉴定与人 ACE2 或 SARS-CoV-2 刺突蛋白结合的化合物，作为阻断 SARS-CoV-2-ACE2 受体相互作用的候选药物。
mBio. 2021 Mar 30;12(2):e03681-20. doi: 10.1128/mBio.03681-20.
10
Molecular screening of glycyrrhizin-based inhibitors against ACE2 host receptor of SARS-CoV-2.基于甘草酸的抑制剂对新型冠状病毒2型（SARS-CoV-2）ACE2宿主受体的分子筛选
J Mol Model. 2021 Jun 24;27(7):206. doi: 10.1007/s00894-021-04816-y.

本文引用的文献

1
Myrtucommulones and Related Acylphloroglucinols from Myrtaceae as a Promising Source of Multitarget SARS-CoV-2 Cycle Inhibitors.桃金娘科中的桃金娘醇类化合物及相关酰基间苯三酚作为有前景的多靶点新型冠状病毒循环抑制剂来源
Pharmaceuticals (Basel). 2024 Mar 28;17(4):436. doi: 10.3390/ph17040436.
2
Recent advances towards natural plants as potential inhibitors of SARS-Cov-2 targets.天然植物作为 SARS-CoV-2 靶点潜在抑制剂的最新进展。
Pharm Biol. 2023 Dec;61(1):1186-1210. doi: 10.1080/13880209.2023.2241518.
3
An overview on medicinal plants used for combating coronavirus: Current potentials and challenges.
用于对抗冠状病毒的药用植物综述：当前的潜力与挑战
J Agric Food Res. 2023 Sep;13:100632. doi: 10.1016/j.jafr.2023.100632. Epub 2023 May 20.
4
Role of phytocompounds as the potential anti-viral agent: an overview.植物化合物作为潜在抗病毒剂的作用：概述。
Naunyn Schmiedebergs Arch Pharmacol. 2023 Oct;396(10):2311-2329. doi: 10.1007/s00210-023-02517-2. Epub 2023 May 9.
5
Anti-SARS-CoV-2 Activity of (Saracura-Mirá): Focus on the Modulation of the Spike-ACE2 Interaction by Chemically Characterized Bark Extracts by LC-DAD-APCI-MS/MS.（Saracura-Mirá）抗 SARS-CoV-2 活性：通过 LC-DAD-APCI-MS/MS 对化学表征的树皮提取物对 Spike-ACE2 相互作用的调节作用的关注。
Molecules. 2023 Apr 1;28(7):3159. doi: 10.3390/molecules28073159.
6
screening of phenylethanoid glycosides, a class of pharmacologically active compounds as natural inhibitors of SARS-CoV-2 proteases.苯乙醇苷类化合物的筛选，这类化合物是作为严重急性呼吸综合征冠状病毒2蛋白酶天然抑制剂的一类药理活性化合物。
Comput Struct Biotechnol J. 2023;21:1461-1472. doi: 10.1016/j.csbj.2023.02.020. Epub 2023 Feb 11.
7
An overview of the vaccine platforms to combat COVID-19 with a focus on the subunit vaccines.新冠疫苗平台概述，重点介绍亚单位疫苗。
Prog Biophys Mol Biol. 2023 Mar;178:32-49. doi: 10.1016/j.pbiomolbio.2023.02.004. Epub 2023 Feb 18.
8
Bioactivity and In Silico Studies of Isoquinoline and Related Alkaloids as Promising Antiviral Agents: An Insight.异喹啉及相关生物碱作为有前途的抗病毒药物的生物活性和计算研究：深入了解。
Biomolecules. 2022 Dec 21;13(1):17. doi: 10.3390/biom13010017.
9
Comprehensive Survey of Consensus Docking for High-Throughput Virtual Screening.高通量虚拟筛选共识对接综合调查。
Molecules. 2022 Dec 25;28(1):175. doi: 10.3390/molecules28010175.
10
Alkaloids as potential antivirals. A comprehensive review.生物碱作为潜在的抗病毒药物。全面综述。
Nat Prod Bioprospect. 2023 Jan 4;13(1):4. doi: 10.1007/s13659-022-00366-9.