Irinotecan's molecular mechanisms against cancer: a primary system biology and chemoinformatics approach for novel formulation development
Year: 2025
Type: article
Abstract: Cancer is the third most common type of cancer generally. It affects 6.1% of the entire world’s population and kills 9.2% of all people of both sexes. Even though people with colon cancer have a number of chemotherapies and surgeries to choose from, the disease often returns after the first treatment. AutoDockVina by PyRx 0.8v was used to do molecular docking. The admetSAR2.0 web server was employed for ADMET analysis. The MolSoft and ADVERPred tools were applied to predict the drug's potential for abuse and its potential for side effects. The anti-tumor effects of irinotecan may be aimed at the metabolic processes and Ras and PI3K-Akt signaling pathways that help cancer grow. Gene set enrichment and network analysis proved useful in determining possible protein targets of Irinotecan. Molecular docking revealed how Irinotecan and Vitamin E TPGS interact with EGFR. Moreover, we found that vitamin E TPGS possesses the potential to be an efficient inhibitor for the efflux pump substrate medications such as irinotecan. In addition, the network we created was able to demonstrate how pathways contribute to the protein molecules of irinotecan being able to target cancers. Lastly, we conclude that irinotecan's effectiveness in combating colon cancer is due to the formation of a network of protein-pathway links.
Authors: Eknath D. Ahire, Sanjay J. Kshirsagar
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $84
Funder: Savitribai Phule Pune University
OpenAlex ID: W4410093876