Small molecule drug discovery for glioblastoma treatment based on bioinformatics and cheminformatics approaches
Liya Feng1, Sha Zhu2, Jian Ma3
1Department of Basic Medical Sciences, College of Medicine, Longdong University, Qingyang, China.
Abstract:
Background: 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. Methods: 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. Results: 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. Conclusion: 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.
Insights
This study identifies novel therapeutic targets and small molecule drugs for glioblastoma (GBM). Centromere protein A (CENPA) is a key prognostic target, offering new avenues for GBM drug development.
Area of Science:
- Oncology
- Genomics
- Pharmacology
Background:
- Glioblastoma (GBM) is an aggressive brain tumor with limited treatment options.
- Identifying specific molecular targets is crucial for developing effective GBM therapies.
- There is an urgent need for novel small molecule drugs targeting GBM.
Purpose of the Study:
- To identify key genes and potential small molecule drugs for glioblastoma treatment.
- To analyze differentially expressed genes (DEGs) and their functions in GBM.
- To validate therapeutic and prognostic targets using bioinformatics and chemical informatics.
Main Methods:
- Data mining of GEO and TCGA databases for DEGs in GBM.
- Construction of a protein-protein interaction (PPI) network to identify hub genes.
- Bioinformatics analysis, ADMET prediction, and molecular docking for drug screening.
Main Results:
- Identified 429 DEGs and 19 hub genes in GBM.
- Confirmed CENPA as a significant prognostic target for glioblastoma.
- Predicted four potential small molecule drugs for GBM treatment.
Conclusions:
- The study proposes promising therapeutic targets and small molecule drugs for GBM.
- Findings provide a basis for further research in targeted glioblastoma drug development.
- This work offers new insights for advancing GBM treatment strategies.
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