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基于生物信息学和化学信息学方法的胶质母细胞瘤治疗小分子药物发现

Small molecule drug discovery for glioblastoma treatment based on bioinformatics and cheminformatics approaches.

作者信息

Feng Liya, Zhu Sha, Ma Jian, Huang Jing, Hou Xiaoyan, Qiu Qian, Zhang Tingting, Wan Meixia, Li Juan

机构信息

Department of Basic Medical Sciences, College of Medicine, Longdong University, Qingyang, China.

Gansu Province Medical Genetics Center, Gansu Provincial Maternal and Child Health Hospital, Lanzhou, China.

出版信息

Front Pharmacol. 2024 Apr 12;15:1389440. doi: 10.3389/fphar.2024.1389440. eCollection 2024.

DOI:10.3389/fphar.2024.1389440
PMID:38681202
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11047437/
Abstract

Glioblastoma (GBM) is a common and highly aggressive brain tumor with a poor prognosis for patients. It is urgently needed to identify potential small molecule drugs that specifically target key genes associated with GBM development and prognosis. Differentially expressed genes (DEGs) between GBM and normal tissues were obtained by data mining the Gene Expression Omnibus (GEO) and The Cancer Genome Atlas (TCGA) databases. Gene function annotation was performed to investigate the potential functions of the DEGs. A protein-protein interaction (PPI) network was constructed to explore hub genes associated with GBM. Bioinformatics analysis was used to screen the potential therapeutic and prognostic genes. Finally, potential small molecule drugs were predicted using the DGIdb database and verified using chemical informatics methods including absorption, distribution, metabolism, excretion, toxicity (ADMET), and molecular docking studies. A total of 429 DEGs were identified, of which 19 hub genes were obtained through PPI analysis. The hub genes were confirmed as potential therapeutic targets by functional enrichment and mRNA expression. Survival analysis and protein expression confirmed centromere protein A (CENPA) as a prognostic target in GBM. Four small molecule drugs were predicted for the treatment of GBM. Our study suggests some promising potential therapeutic targets and small molecule drugs for the treatment of GBM, providing new ideas for further research and targeted drug development.

摘要

胶质母细胞瘤（GBM）是一种常见且具有高度侵袭性的脑肿瘤，患者预后较差。迫切需要鉴定出特异性靶向与GBM发生发展及预后相关关键基因的潜在小分子药物。通过挖掘基因表达综合数据库（GEO）和癌症基因组图谱（TCGA）数据库，获取GBM与正常组织之间的差异表达基因（DEGs）。进行基因功能注释以研究DEGs的潜在功能。构建蛋白质-蛋白质相互作用（PPI）网络以探索与GBM相关的枢纽基因。利用生物信息学分析筛选潜在的治疗和预后基因。最后，使用DGIdb数据库预测潜在的小分子药物，并通过包括吸收、分布、代谢、排泄、毒性（ADMET）和分子对接研究在内的化学信息学方法进行验证。共鉴定出429个DEGs，其中通过PPI分析获得了19个枢纽基因。通过功能富集和mRNA表达，这些枢纽基因被确认为潜在的治疗靶点。生存分析和蛋白质表达证实着丝粒蛋白A（CENPA）是GBM的一个预后靶点。预测了4种用于治疗GBM的小分子药物。我们的研究提示了一些有前景的潜在治疗靶点和用于治疗GBM的小分子药物，为进一步研究和靶向药物开发提供了新思路。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6cc3/11047437/85da4a84cb36/fphar-15-1389440-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6cc3/11047437/1414c3d4b261/fphar-15-1389440-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6cc3/11047437/738abeb2807c/fphar-15-1389440-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6cc3/11047437/2302657d68ec/fphar-15-1389440-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6cc3/11047437/42939676bdf7/fphar-15-1389440-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6cc3/11047437/01bbfa218765/fphar-15-1389440-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6cc3/11047437/30516e0de0e2/fphar-15-1389440-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6cc3/11047437/27351c82e3cb/fphar-15-1389440-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6cc3/11047437/85da4a84cb36/fphar-15-1389440-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6cc3/11047437/1414c3d4b261/fphar-15-1389440-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6cc3/11047437/738abeb2807c/fphar-15-1389440-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6cc3/11047437/2302657d68ec/fphar-15-1389440-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6cc3/11047437/42939676bdf7/fphar-15-1389440-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6cc3/11047437/01bbfa218765/fphar-15-1389440-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6cc3/11047437/30516e0de0e2/fphar-15-1389440-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6cc3/11047437/27351c82e3cb/fphar-15-1389440-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6cc3/11047437/85da4a84cb36/fphar-15-1389440-g008.jpg

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