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A Multi-Objective Approach for Anti-Osteosarcoma Cancer Agents Discovery through Drug Repurposing.

Alejandro Cabrera-Andrade1,2,3, Andrés López-Cortés3,4,5, Gabriela Jaramillo-Koupermann6

  • 1Grupo de Bio-Quimioinformática, Universidad de Las Américas, Quito 170125, Ecuador.

Pharmaceuticals (Basel, Switzerland)
|December 3, 2020
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Summary

This study introduces a new algorithm to repurpose drugs for osteosarcoma treatment. The model identified existing drugs, including antibiotics and antiretrovirals, as potential new therapies for this bone cancer.

Keywords:
drug repositioningmachine learningmulti-objective modelosteosarcomavirtual screening

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Area of Science:

  • Oncology
  • Computational Chemistry
  • Drug Discovery

Background:

  • Osteosarcoma is the most common primary malignant bone tumor.
  • Current osteosarcoma therapies face limitations due to acute complications and late treatment effects, despite 5-year survival rates reaching 60-70%.

Purpose of the Study:

  • To develop a multi-objective algorithm for repurposing drugs against osteosarcoma.
  • To identify novel therapeutic agents for osteosarcoma by modeling molecules with known activity against relevant cell lines.

Main Methods:

  • Utilized the ChEMBL database to model molecules active against HOS, MG63, SAOS2, and U2OS osteosarcoma cell lines.
  • Developed predictive models with accuracy > 0.8, integrated into a multi-objective desirability function for virtual screening.
  • Screened 2218 molecules from the DrugBank database using the validated multi-objective model.

Main Results:

  • The final multi-objective model achieved BEDROC = 0.562, EF = 27.6, and AUC = 0.653 for the top 1% of screened molecules.
  • Identified several top-ranked drugs including temsirolimus, paclitaxel, sirolimus, everolimus, and cabazitaxel, known antineoplastic agents.
  • Discovered potential osteosarcoma treatments among broad-spectrum antibiotics and antiretroviral agents.

Conclusions:

  • The developed algorithm effectively predicts repurposed drugs for osteosarcoma.
  • Identified known antineoplastic drugs, antibiotics, and antiretrovirals warrant further investigation for osteosarcoma treatment.
  • This approach offers a powerful strategy for discovering new chemotherapy regimens and treatment approaches for osteosarcoma.