• 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

分子对接分析及奥罗苏叶中化学成分的抗菌和抗氧化活性评价。

Molecular docking analysis and evaluation of the antibacterial and antioxidant activities of the constituents of Ocimum cufodontii.

机构信息

Department of Applied Chemistry, School of Applied Natural Science, Adama Science and Technology University, P.O.Box 1888, Adama, Ethiopia.

出版信息

Sci Rep. 2021 May 12;11(1):10101. doi: 10.1038/s41598-021-89557-x.

DOI:10.1038/s41598-021-89557-x
PMID:33980935
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8115310/
Abstract

Ocimum cufodontii ((Lanza) A.J.Paton) has been traditionally used in Ethiopia against bacteria. The extracts of the leaves and roots of O. cufodontii after silica gel column chromatography furnished compounds 1-5, compounds 3 and 4 are new natural products. The oil from the hydro-distillation of the leaves, after analyzed with GC-MS, has led to the identification of β-caryophyllene as a principal component, suggesting the essential oil as medicine and spices to enhance the taste of food. The constituents of O. cufodontii were assessed for their antibacterial activity against E. coli, K. pneumonia, S. typhymurium and S. aureus. The best activity was displayed against S. aureus by the hexane extract of the roots, compound 4, and the essential oil with an inhibition zone of 17, 15, and 19 mm, respectively. Molecular docking analysis revealed that compound 1 has better docking efficiency and forms hydrophobic interactions with five amino acids (ARG192, PHE196, GLU185, GLU193, and LYS189). This suggests that the compounds may act as potential inhibitors of DNA gyrase. The constituents were also assessed for their antioxidant activities using DPPH, ferric thicyanate and ferric reducing power assay. The hexane extracts of the roots inhibited the DPPH radical and peroxide formation by 90.5 and 83%, respectively, suggesting the potential of the extract as an antioxidant. Furthermore, the hexane extract of the roots of O. cufodontii exhibited the maximum reducing power compared with the EtOAc and methanol extracts. Hence, the activity displayed herein indicated as the plant has great potential as a remedy for diseases caused by bacteria and radicals.

摘要

宽叶山梗菜((Lanza) A.J.Paton)在埃塞俄比亚传统上被用于治疗细菌感染。经硅胶柱层析分离,该植物的叶和根提取物得到化合物 1-5,其中化合物 3 和 4 为新的天然产物。经 GC-MS 分析,叶的水蒸馏油的主要成分为β-石竹烯,表明该精油可作为药物和香料,以增强食物的味道。评估了宽叶山梗菜的化学成分的抗菌活性,包括对大肠杆菌、肺炎克雷伯菌、鼠伤寒沙门氏菌和金黄色葡萄球菌的抑制作用。根的正己烷提取物、化合物 4 和精油对金黄色葡萄球菌的活性最强,抑菌圈直径分别为 17、15 和 19 毫米。分子对接分析表明,化合物 1 具有更好的对接效率,并与五个氨基酸(ARG192、PHE196、GLU185、GLU193 和 LYS189)形成疏水相互作用。这表明这些化合物可能作为 DNA 拓扑异构酶的潜在抑制剂。还使用 DPPH、铁氰化钾和铁还原力测定法评估了成分的抗氧化活性。根的正己烷提取物对 DPPH 自由基和过氧化物的抑制率分别为 90.5%和 83%,表明提取物具有抗氧化潜力。此外,与乙酸乙酯和甲醇提取物相比,根的正己烷提取物表现出最大的还原能力。因此,该植物的活性表明其具有作为治疗由细菌和自由基引起的疾病的潜在用途。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1880/8115310/9fe6ef30746a/41598_2021_89557_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1880/8115310/c3de649c2e49/41598_2021_89557_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1880/8115310/97688eb35b72/41598_2021_89557_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1880/8115310/a1effd227c0e/41598_2021_89557_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1880/8115310/6fc16b2a6821/41598_2021_89557_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1880/8115310/9257b98e3ad2/41598_2021_89557_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1880/8115310/9fe6ef30746a/41598_2021_89557_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1880/8115310/c3de649c2e49/41598_2021_89557_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1880/8115310/97688eb35b72/41598_2021_89557_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1880/8115310/a1effd227c0e/41598_2021_89557_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1880/8115310/6fc16b2a6821/41598_2021_89557_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1880/8115310/9257b98e3ad2/41598_2021_89557_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1880/8115310/9fe6ef30746a/41598_2021_89557_Fig6_HTML.jpg

相似文献

1
Molecular docking analysis and evaluation of the antibacterial and antioxidant activities of the constituents of Ocimum cufodontii.分子对接分析及奥罗苏叶中化学成分的抗菌和抗氧化活性评价。
Sci Rep. 2021 May 12;11(1):10101. doi: 10.1038/s41598-021-89557-x.
2
Evaluation of extracts and essential oil from Callistemon viminalis leaves: antibacterial and antioxidant activities, total phenolic and flavonoid contents.评价红叶桉叶的提取物和精油:抗菌和抗氧化活性、总酚和类黄酮含量。
Asian Pac J Trop Med. 2013 Oct;6(10):785-91. doi: 10.1016/S1995-7645(13)60139-X.
3
Characterization of essential oil from Ocimum gratissimum leaves: Antibacterial and mode of action against selected gastroenteritis pathogens.牛至叶精油的特征分析:对部分肠胃炎致病菌的抗菌作用及作用方式。
Microb Pathog. 2018 May;118:290-300. doi: 10.1016/j.micpath.2018.03.041. Epub 2018 Mar 22.
4
antibacterial and antioxidant activity of flavonoids from the roots of : a combined experimental and computational study.从:根中类黄酮的抗菌和抗氧化活性。一项实验与计算相结合的研究。
Z Naturforsch C J Biosci. 2024 Jun 13;79(9-10):305-327. doi: 10.1515/znc-2024-0044. Print 2024 Sep 25.
5
Chemical composition of Mentha pulegium and Rosmarinus officinalis essential oils and their antileishmanial, antibacterial and antioxidant activities.迷迭香和牛至精油的化学成分及其抗利什曼原虫、抗菌和抗氧化活性。
Microb Pathog. 2017 Oct;111:41-49. doi: 10.1016/j.micpath.2017.08.015. Epub 2017 Aug 15.
6
Chemical compositions, antioxidant, antimicrobial, and mosquito larvicidal activity of Ocimum americanum L. and Ocimum basilicum L. leaf essential oils.美洲薄荷和罗勒叶精油的化学成分、抗氧化、抗菌和杀蚊幼虫活性。
BMC Complement Med Ther. 2023 Oct 28;23(1):390. doi: 10.1186/s12906-023-04214-2.
7
Chemical Composition and Biological Activities of Essential Oils from the Leaves, Stems, and Roots of ... 叶、茎和根的精油的化学成分和生物活性
Molecules. 2021 Oct 16;26(20):6259. doi: 10.3390/molecules26206259.
8
Study on the Composition and Physiological Activity of the Essential Oils and Extracts of Cinnamomum camphora Fruit.研究樟科果实的精油和提取物的组成和生理活性。
Chem Biodivers. 2021 Nov;18(11):e2100201. doi: 10.1002/cbdv.202100201. Epub 2021 Sep 21.
9
Terpene constituents of the aerial parts, phenolic content, antibacterial potential, free radical scavenging and antioxidant activity of Callistemon citrinus (Curtis) Skeels (Myrtaceae) from Eastern Cape Province of South Africa.南非东开普省柠檬桉(桃金娘科)地上部分的萜类成分、酚类含量、抗菌潜力、自由基清除及抗氧化活性
BMC Complement Altern Med. 2017 Jun 5;17(1):292. doi: 10.1186/s12906-017-1804-2.
10
Analysis of Chemical Composition and Assessment of Antioxidant, Cytotoxic and Synergistic Antibacterial Activities of Essential Oils from Different Plant Parts of Piper boehmeriifolium.分析毕拨不同植物部位精油的化学成分,并评估其抗氧化、细胞毒性和协同抗菌活性。
Chem Biodivers. 2020 Jul;17(7):e2000245. doi: 10.1002/cbdv.202000245. Epub 2020 Jun 23.

引用本文的文献

1
In silico analysis of Triphala-derived polyphenols as inhibitors of TIR-TIR homodimerization in the inflammatory pathway.作为炎症途径中TIR-TIR同源二聚化抑制剂的三果衍生多酚的计算机模拟分析
Front Bioinform. 2025 May 29;5:1565700. doi: 10.3389/fbinf.2025.1565700. eCollection 2025.
2
Novel Crown Ether-Functionalized Fusidic Acid Butyl Ester: Synthesis, Biological Evaluation, In Silico ADMET, and Molecular Docking Studies.新型冠醚功能化夫西地酸丁酯:合成、生物学评价、计算机辅助药物代谢动力学及分子对接研究
Molecules. 2025 May 2;30(9):2033. doi: 10.3390/molecules30092033.
3
Aspirin ibuprofen: unveiling the distinct cyclooxygenase-1/2 behaviour and dual efficacy of their synthesized analogues molecular modeling and biological assessment.

本文引用的文献

1
Chemical Constituents of Root Barks of and Evaluation for Antibacterial and Antioxidant Activities.[植物名称]根皮的化学成分及其抗菌和抗氧化活性评价 (注:原文中“of and”部分缺失具体植物名称,这里用[植物名称]表示)
J Trop Med. 2019 Aug 14;2019:8486214. doi: 10.1155/2019/8486214. eCollection 2019.
2
New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase.新型 insights 进入吡啶-3-羧酰胺抑制剂的结合模式大肠杆菌 DNA 回旋酶。
Bioorg Med Chem. 2019 Aug 15;27(16):3546-3550. doi: 10.1016/j.bmc.2019.06.015. Epub 2019 Jun 14.
3
Larvicidal activity of Ocimum campechianum, Ocotea quixos and Piper aduncum essential oils against Aedes aegypti.
阿司匹林与布洛芬:揭示其合成类似物独特的环氧化酶-1/2行为及双重功效——分子建模与生物学评估
RSC Med Chem. 2025 Jan 24. doi: 10.1039/d4md00751d.
4
Investigating new drugs from marine seaweed metabolites for cervical cancer therapy by molecular dynamic modeling approach.通过分子动力学建模方法研究来自海洋海藻代谢物的新型宫颈癌治疗药物。
Sci Rep. 2025 Jan 31;15(1):3866. doi: 10.1038/s41598-024-82043-0.
5
Cu(II)-Catalyzed Synthesis of Pyrazolo[3,4-]pyridine Derivatives and Their Potential Antibacterial and Cytotoxic Activities with Molecular Docking, DFT Calculation, and SwissADME Analysis.铜(II)催化合成吡唑并[3,4 - ]吡啶衍生物及其通过分子对接、密度泛函理论计算和瑞士ADME分析的潜在抗菌和细胞毒性活性
ACS Omega. 2024 Dec 25;10(1):1643-1656. doi: 10.1021/acsomega.4c09524. eCollection 2025 Jan 14.
6
Characterization of a unique catechol-O-methyltransferase as a molecular drug target in parasitic filarial nematodes.鉴定独特儿茶酚-O-甲基转移酶作为寄生性丝虫的分子药物靶点。
PLoS Negl Trop Dis. 2024 Aug 30;18(8):e0012473. doi: 10.1371/journal.pntd.0012473. eCollection 2024 Aug.
7
Computational and analyses of the antibacterial effect of the ethanolic extract of L. leaves.L. 叶乙醇提取物抗菌作用的计算与分析
Biomed Rep. 2024 Jul 29;21(4):137. doi: 10.3892/br.2024.1825. eCollection 2024 Oct.
8
In vivo biological screening of extract and bioactive compound from Ficus benghalensis L. and their in silico molecular docking analysis.从榕属植物中提取生物活性化合物及其体内生物筛选及计算机模拟分子对接分析。
Technol Health Care. 2024;32(6):4019-4030. doi: 10.3233/THC-231703.
9
Antibacterial, Antioxidant, Cytotoxicity Activity, and Molecular Modelling of Compounds Isolated from Roots of .从……根部分离出的化合物的抗菌、抗氧化、细胞毒性活性及分子模拟
Biochem Res Int. 2024 Jun 21;2024:3713620. doi: 10.1155/2024/3713620. eCollection 2024.
10
Plant antibacterials: The challenges and opportunities.植物抗菌剂:挑战与机遇
Heliyon. 2024 May 11;10(10):e31145. doi: 10.1016/j.heliyon.2024.e31145. eCollection 2024 May 30.
藿香罗勒、基多樟和歪叶胡椒精油对埃及伊蚊的杀幼虫活性。
Parasite. 2019;26:23. doi: 10.1051/parasite/2019024. Epub 2019 Apr 17.
4
Kinetic pathways of topology simplification by Type-II topoisomerases in knotted supercoiled DNA.II 型拓扑异构酶在扭结超螺旋 DNA 中拓扑简化的动力学途径。
Nucleic Acids Res. 2019 Jan 10;47(1):69-84. doi: 10.1093/nar/gky1174.
5
DNA supercoiling is a fundamental regulatory principle in the control of bacterial gene expression.DNA超螺旋是细菌基因表达调控中的一项基本调控原理。
Biophys Rev. 2016 Sep;8(3):209-220. doi: 10.1007/s12551-016-0205-y. Epub 2016 Jun 16.
6
Phytochemical screening and evaluation of in vitro antioxidant and antimicrobial activities of the indigenous medicinal plant Albizia odoratissima.本土药用植物香合欢的植物化学筛选及其体外抗氧化和抗菌活性评估
Pharm Biol. 2017 Dec;55(1):1155-1161. doi: 10.1080/13880209.2017.1291694.
7
Evaluation of the Antioxidant Capacity and Phenolic Content of Agriophyllum pungens Seed Extracts from Mongolia.蒙古沙蓬种子提取物的抗氧化能力和酚类含量评估
Prev Nutr Food Sci. 2013 Sep;18(3):188-95. doi: 10.3746/pnf.2013.18.3.188.
8
Influence of extraction solvents on antioxidant activity and the content of bioactive compounds in non-pungent peppers.提取溶剂对无辣味辣椒抗氧化活性和生物活性化合物含量的影响。
Plant Foods Hum Nutr. 2012 Jun;67(2):120-8. doi: 10.1007/s11130-012-0290-4.
9
AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading.AutoDock Vina:通过新的评分函数、高效优化和多线程改进对接的速度和准确性。
J Comput Chem. 2010 Jan 30;31(2):455-61. doi: 10.1002/jcc.21334.
10
DNA topoisomerases: harnessing and constraining energy to govern chromosome topology.DNA拓扑异构酶:利用和控制能量以调控染色体拓扑结构
Q Rev Biophys. 2008 Feb;41(1):41-101. doi: 10.1017/S003358350800468X.