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采用计算机模拟方法对提取物进行生物活性和植物化学筛选

Biological Activities and Phytochemical Screening of Extracts with In Silico Approaches.

作者信息

Younes Kareem, Abouzied Amr, Alqarni Saad, Elkashlan Akram, Hussein Weiam, Alhathal Rawabi, Albsher Rahaf, Alshammari Sarah, Huwaimel Bader

机构信息

Department of Pharmaceutical Chemistry, College of Pharmacy, University of Hail, Hail 81442, Saudi Arabia.

Department of Biochemistry, Faculty of Pharmacy, University of Sadat City, Sadat City 32897, Egypt.

出版信息

Int J Mol Sci. 2025 Jan 23;26(3):939. doi: 10.3390/ijms26030939.

DOI:10.3390/ijms26030939
PMID:39940708
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11817169/
Abstract

The evergreen coniferous tree is a member of the Cupressaceae family. This study included biological, cytotoxic, and in silico docking analyses in addition to a phytochemical composition analysis of the plant leaves and stem ethanolic extracts. The extracts' in vitro cytotoxicity efficacy against various cancer cell lines was examined. Additionally, certain phytochemical compounds were identified by gas chromatographic analysis and subsequently assessed in silico against anticancer molecular targets. Also, their antiviral effect was assessed. Good cytotoxic activity was demonstrated by plant extracts against the lung and colorectal cancer cell lines. With half-maximal inhibitory concentration values of 18.45 μg/mL for the leaf extract and 33.61 μg/mL for the stem extract, apoptosis and S-phase arrest was observed in the lung cancer cell line. In addition, the leaf extract demonstrated effective antiviral activity, with suppression rates of 17.7 and 16.2% for the herpes simplex and influenza viruses, respectively. Gas chromatographic analysis revealed the presence of relevant bioactive components such as Podocarp-7-en-3β-ol, 13β-methyl-13-vinyl, Megastigmatrienone, and Cedrol, which were tested in silico against anticancer molecular targets. Our findings suggest that plant ethanolic extracts may have potential therapeutic uses as anticancer drugs against lung cancer in addition to their antiviral properties, which opens up further avenues for more investigation and applications.

摘要

这种常绿针叶树是柏科植物的一员。本研究除了对植物叶子和茎的乙醇提取物进行植物化学成分分析外,还包括生物学、细胞毒性和计算机对接分析。检测了提取物对各种癌细胞系的体外细胞毒性功效。此外,通过气相色谱分析鉴定了某些植物化学化合物,随后在计算机上对其抗癌分子靶点进行了评估。同时,还评估了它们的抗病毒作用。植物提取物对肺癌和结肠癌细胞系表现出良好的细胞毒性活性。叶提取物的半数最大抑制浓度值为18.45μg/mL,茎提取物为33.61μg/mL,在肺癌细胞系中观察到细胞凋亡和S期阻滞。此外,叶提取物表现出有效的抗病毒活性,对单纯疱疹病毒和流感病毒的抑制率分别为17.7%和16.2%。气相色谱分析显示存在相关生物活性成分,如罗汉松-7-烯-3β-醇、13β-甲基-13-乙烯基、大柱三烯酮和雪松醇,在计算机上对其抗癌分子靶点进行了测试。我们的研究结果表明,植物乙醇提取物除了具有抗病毒特性外,还可能作为抗肺癌的抗癌药物具有潜在的治疗用途,这为进一步的研究和应用开辟了更多途径。

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