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揭秘:整合实验与计算方法进行抗菌及植物化学分析

Uncovered: Integrating Experimental and Computational Approaches to Antibacterial and Phytochemical Profiling.

作者信息

Sulieman Abdel Moneim Elhadi, Ibrahim Safa Mustafa, Alshammari Mamdouh, Abdulaziz Fahad, Idriss Hajo, Alanazi Naimah Asid H, Abdallah Emad M, Siddiqui Arif Jamal, Shommo Sohair A M, Jamal Arshad, Badraoui Riadh

机构信息

Department of Biology, College of Science, University of Ha'il, Ha'il 81451, Saudi Arabia.

Department of Microbiology, Faculty of Sciences, University of Gezira, Wad-Medani 21111, Sudan.

出版信息

Pharmaceuticals (Basel). 2024 Nov 19;17(11):1551. doi: 10.3390/ph17111551.

DOI:10.3390/ph17111551
PMID:39598460
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11597846/
Abstract

BACKGROUND

rhizome is widely cultivated in the central region of Sudan (Gezira) and data on the biological properties of this variety grown in Sudan's climate are scarce. This study aims to comprehensively analyze the antibacterial, antioxidant, phytochemical, and GC-MS properties of (ginger rhizome) to explore its potential applications.

METHODS AND RESULTS

The in vitro antibacterial assessment of the aqueous extract of Sudanese ginger revealed moderate activity against , , , , and , as determined by the disc diffusion method. The inhibition zones ranged from 12.87 ± 0.11 mm to 14.5 ± 0.12 mm at 30 µg/disc. The minimum inhibitory concentration ranged from 6.25 to 25 µg/mL, while the MBC ranged from 25 to 50 µg/mL. The MBC/MIC exhibited a bactericidal effect against all tested bacteria. Phytochemical screening revealed the presence of various chemical constituents, such as saponins, flavonoids, glycosides, alkaloids, steroids, terpenoids, and the absence of tannins in Sudanese ginger rhizome. Furthermore, GC-MS analysis of ginger rhizome identified 22 chemical compounds with retention times ranging from 7.564 to 17.023 min. The identification of 22 chemical compounds through GC-MS analysis further underscores the prospect of harnessing ginger rhizome for the development of novel medications. Computational analyses showed that ginger compounds bind the Protein Data Bank (PDB) codes 1JIJ and 2QZW with high binding affinities, reaching -9.5 kcal/mol. Ginger compounds also established promising molecular interactions with some key residues, satisfactorily explaining the in vitro results and supporting the pharmacokinetic and experimental findings.

CONCLUSIONS

This study lays the groundwork for future research and pharmaceutical exploration aimed at harnessing the beneficial properties of ginger rhizome for medicinal and therapeutic purposes, particularly its antimicrobial potential.

摘要

背景

根茎在苏丹中部地区(杰济拉)广泛种植,而关于在苏丹气候条件下种植的该品种生物特性的数据却很稀少。本研究旨在全面分析(姜根茎)的抗菌、抗氧化、植物化学和气相色谱 - 质谱特性,以探索其潜在应用。

方法与结果

通过纸片扩散法测定,苏丹姜水提取物的体外抗菌评估显示,其对 、 、 、 和 具有中等活性。在 30 µg/片时,抑菌圈范围为 12.87 ± 0.11 毫米至 14.5 ± 0.12 毫米。最低抑菌浓度范围为 6.25 至 25 µg/mL,而最低杀菌浓度范围为 25 至 50 µg/mL。MBC/MIC 对所有测试细菌均表现出杀菌作用。植物化学筛选表明,苏丹姜根茎中存在各种化学成分,如皂苷、黄酮类、糖苷、生物碱、甾体、萜类,且不含单宁。此外,姜根茎的气相色谱 - 质谱分析鉴定出 22 种化合物,保留时间范围为 7.564 至 17.023 分钟。通过气相色谱 - 质谱分析鉴定出 22 种化合物进一步强调了利用姜根茎开发新型药物的前景。计算分析表明,姜化合物与蛋白质数据库(PDB)代码 1JIJ 和 2QZW 具有高结合亲和力,达到 -9.5 kcal/mol。姜化合物还与一些关键残基建立了有前景的分子相互作用,令人满意地解释了体外结果,并支持了药代动力学和实验结果。

结论

本研究为未来旨在利用姜根茎的有益特性用于药用和治疗目的,特别是其抗菌潜力的研究和药物探索奠定了基础。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d063/11597846/cb6ca867e295/pharmaceuticals-17-01551-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d063/11597846/ebfc2f97ff5a/pharmaceuticals-17-01551-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d063/11597846/168b7b1781c4/pharmaceuticals-17-01551-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d063/11597846/59a39c7c4f72/pharmaceuticals-17-01551-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d063/11597846/271a41324ca0/pharmaceuticals-17-01551-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d063/11597846/cb6ca867e295/pharmaceuticals-17-01551-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d063/11597846/ebfc2f97ff5a/pharmaceuticals-17-01551-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d063/11597846/168b7b1781c4/pharmaceuticals-17-01551-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d063/11597846/59a39c7c4f72/pharmaceuticals-17-01551-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d063/11597846/271a41324ca0/pharmaceuticals-17-01551-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d063/11597846/cb6ca867e295/pharmaceuticals-17-01551-g005.jpg

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