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Unveiling Let-7a's Therapeutic Role in Ewing Sarcoma Through Molecular Docking and Deformation Energy Analysis
Mubashir Hassan1, Amal Malik2, Saba Shahzadi1
1The Steve and Cindy Rasmussen Institute for Genomic Medicine, Nationwide Children's Hospital, Columbus, OH 43205, USA.
Abstract:
Ewing sarcoma is a pediatric malignant cancer that usually develops in bones and soft tissues. The current study investigates the function of hsa-let-7a as a target molecule in the pathophysiology of Ewing sarcoma using computational approaches. To anticipate complementary sites, miRNA and mRNA sequences were retrieved from the miRBase and NCBI databases. The three-dimensional structures of both hsa-let-7a and mRNA_EWSR1 were predicted through MC-Fold and RNAComposer, respectively. Furthermore, online HNADOCK and PatchDock docking servers were utilized to check the docking energy values and interactive behavior between miRNA and mRNA. The generated docked results showed good binding score values and interaction profiles between nucleotides of hsa-let-7a and mRNA of EWSR1. Moreover, both docking complexes were also studied using anisotropic network model analysis, which involved plotting correlation, inter-nucleotide distance fluctuations, and deformation energy graphs. The predicted heatmap graph also highlighted the significance of hsa-let-7a in various cellular signaling pathways, which may be interconnected with Ewing sarcoma, making it a potential therapeutic target. Together, this study offers computational insights that highlight hsa-let-7a as a promising therapeutic candidate for Ewing sarcoma, based on miRNA-driven predictive modeling.
Insights
This study identifies hsa-let-7a as a potential therapeutic target for Ewing sarcoma. Computational analysis reveals significant interactions between hsa-let-7a and EWSR1 mRNA, suggesting its role in this pediatric cancer.
Area of Science:
- Oncology
- Molecular Biology
- Bioinformatics
Background:
- Ewing sarcoma is a rare pediatric bone and soft tissue cancer.
- Understanding the molecular mechanisms driving Ewing sarcoma is crucial for developing new therapies.
Purpose of the Study:
- To investigate the role of hsa-let-7a as a target molecule in Ewing sarcoma pathophysiology.
- To explore the potential of hsa-let-7a as a therapeutic candidate using computational methods.
Main Methods:
- Retrieved miRNA (hsa-let-7a) and mRNA (EWSR1) sequences from public databases.
- Predicted 3D structures of hsa-let-7a and EWSR1 mRNA using MC-Fold and RNAComposer.
- Utilized HNADOCK and PatchDock servers for miRNA-mRNA molecular docking.
- Performed anisotropic network model analysis and generated heatmap graphs.
Main Results:
- Docking analysis showed favorable binding scores and interaction profiles between hsa-let-7a and EWSR1 mRNA.
- Anisotropic network model analysis provided insights into nucleotide interactions and fluctuations.
- Heatmap analysis indicated hsa-let-7a's involvement in cellular signaling pathways relevant to Ewing sarcoma.
Conclusions:
- hsa-let-7a demonstrates significant interactions with EWSR1 mRNA, suggesting its role in Ewing sarcoma.
- hsa-let-7a is a promising therapeutic target for Ewing sarcoma based on miRNA-driven predictive modeling.
- Computational approaches offer valuable insights for identifying novel cancer therapeutic strategies.
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