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Targeting Oncogenic Pathways: Molecular Docking for Cancer Drug Discovery

  • Unique Paper ID: 175242
  • Volume: 11
  • Issue: 11
  • PageNo: 2499-2504
  • Abstract:
  • Background: Cancer remains a major global health problem. Activation of oncogenic pathways is a key event in tumor initiation and progression. Molecular docking has thus proven to be a worthwhile computational tool in drug discovery whereby specific protein inhibitors are identified. Objective: To investigate how molecular docking was able to affect some key oncogenic proteins like epidermal growth factor receptor (EGFR), protein kinase B (Akt), and vascular endothelial growth factor (VEGF). The binding affinities between selected ligands and the target proteins were analyzed to assess the possibility of being employed in anticancer therapeutics. Methodology: AutoDock and PyMOL were used in molecular docking studies to simulate protein-ligand interaction. The ligands were selected for their known bioactivity against oncogenic targets, and efficacy was determined by binding energy score calculations. Ligand efficiency and molecular stability were also analyzed computationally. Results: The docking simulations affirm that a myriad of potent ligands was shown to bind strongly to EGFR, Akt, and VEGF. The most promising compounds showed nanomolar binding energy values along with stable interactions with their target proteins. It can therefore be inferred that molecular docking is a reliable technique for lead compound identification in targeting cancer therapy. Conclusion: The molecular docking technique is a pocket-friendly and timely tool in cancer drug discovery in that it speeds the identification of potential inhibitors of pathways of oncogenesis. Future studies should be focused on complementary machine learning techniques and experimental validation, which potentially provide higher accuracies in computational predictions and usher in new classes of anticancer therapeutics.
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Cite This Article

  • ISSN: 2349-6002
  • Volume: 11
  • Issue: 11
  • PageNo: 2499-2504

Targeting Oncogenic Pathways: Molecular Docking for Cancer Drug Discovery

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