A Step Toward Cancer Treatment

Background & Importance Topoisomerase II is a crucial enzyme involved in DNA replication and cell division. Its overexpression in various cancers, including leukemia, breast, and lung cancers, makes it an important drug target. However, existing inhibitors often suffer from toxicity and drug resistance, limiting their long-term effectiveness. Our research focuses on designing and synthesizing new inhibitors that exhibit strong binding, enhanced selectivity, and reduced side effects.

Computational Insights

Using molecular docking and molecular dynamics (MD) simulations, we have identified promising drug candidates with exceptional binding affinities, including one with a docking score of -19.23 kcal/mol. Such a score is rarely achieved, suggesting a highly potent inhibitor that could interfere with Topoisomerase II function in cancer cells.

 

Molecular docking visualization of a novel Topoisomerase II inhibitor within the enzyme's active site. The protein structure is depicted with a surface mesh, highlighting key binding interactions between the inhibitor (red spheres) and crucial active site residues. The secondary structure elements, including α-helices (coiled structures) and β-sheets, are color-coded to illustrate the protein's conformation during binding.

Current Progress & Next Steps Computational Phase Completed: We have finalized docking and MD simulations, selecting the most promising inhibitors based on binding affinity, stability, and drug-likeness criteria (Lipinski’s Rule of Five and ADMET analysis).

• Synthesis & Validation: We are now preparing for small-scale synthesis to confirm chemical structures using NMR, Mass Spectrometry, and HPLC.

• In Vitro Testing: Once synthesized, inhibitors will be tested on cancer cell lines to evaluate their ability to block Topoisomerase II activity while minimizing harm to normal cells.

Why This Research Matters

By identifying new, highly selective inhibitors, our goal is to develop safer and more effective cancer treatments. This research could pave the way for preclinical drug development, ultimately leading to novel therapeutic options for patients suffering from drug-resistant cancers.

Join Us in Advancing Cancer Research

We invite you to follow our updates and be part of this journey. Your support—whether through funding, collaboration, or sharing our work—brings us one step closer to real-world impact.

🔗 Project Link: Design and synthesis of a novel drug to inhibit Topoisomerase II for cancer treatment | Experiment

Stay tuned for our next update, where we will share preliminary synthesis results and insights from chemical validation!

Thank you for your support!

Best, Abdalla Ali Amin