Molecular Docking, Weak Interaction, and Molecular Dynamics Studies of Novel Chalcone-Based Structures as Potential Inhibitors of Tubulin and EGFR for Cancer Therapy

Yıldırım Akdeniz G., Timuçin A. C., Başağa S. H.

33rd ISMB (Intelligent Systems for Molecular Biology) Conference/European Conference on Computational Biology (the 24th Annual Conference), Liverpool, İngiltere, 20 - 24 Temmuz 2025, ss.1, (Özet Bildiri)

  • Yayın Türü: Bildiri / Özet Bildiri
  • Basıldığı Şehir: Liverpool
  • Basıldığı Ülke: İngiltere
  • Sayfa Sayıları: ss.1
  • Acıbadem Mehmet Ali Aydınlar Üniversitesi Adresli: Evet

Özet

Cancer remains a major global health challenge, ranking as the second leading cause of mortality after cardiovascular diseases. Despite significant advances, chemotherapy, alongside surgery and radiotherapy, remains a cornerstone of cancer treatment despite its associated side effects. The epidermal growth factor receptor (EGFR) plays a crucial role in cell survival, proliferation, differentiation, invasion, and metastasis. Recent advancements in EGFR-targeted therapies have shown considerable success in treating various cancer types. Similarly, tubulin, a key structural protein involved in microtubule dynamics, has emerged as a significant pharmacological target in cancer therapy. Chalcones, a class of natural compounds have garnered attention due to their interactions with multiple molecular targets and their wide spectrum of biological and pharmacological activities. Recent studies have also identified chalcones and their derivatives as promising candidates for anticancer therapy. Based on these insights, this study aimed to evaluate the anticancer potential of a series of novel chalcone derivatives against EGFR and tubulin using a structure-based computational approach. After selecting appropriate protein structures as targets for EGFR and tubulin, the molecular docking tool AutoDock Vina and PLIP were employed for docking and its analyses to identify the most promising candidates. The identified complexes were subsequently refined using the local docking tool HADDOCK to prepare for molecular dynamics (MD) simulations. This study integrates molecular docking, weak interaction analyses, and MD simulations to systematically explore the potential of novel chalcone derivatives as dual inhibitors of EGFR and tubulin, providing a foundation for further experimental validation and the development of novel anticancer agents