• QSAR modeling of cheromen derivatives as anticancer agents
  • Tooba Abdizadeh,1,* Rahman Abdizadeh,2
    1. Clinical Biochemistry Research Center, Basic Health Sciences Institute, Sharekord University of Medical Sciences
    2. Department of Medical Parasitology and Mycology, Faculty of Medicine, Shahrekord University of Medical Sciences


  • Introduction: Cancer is one of the most life-threating diseases and cause of death worldwide. Consequently; increasing interest has been devoted to the design and discovery of more effective anticancer agents in current medicinal chemistry. Chromenes shows wide range of biological and pharmacological properties which includes diuretic, anticoagulant, and anticancer activity.
  • Methods: In this work, molecular modeling studies, including CoMFA, CoMSIA and molecular docking were performed on a series of cheromen derivatives as anti-cancer agent. The statistical results of generating models were obtained by cross-validated correlation coefficient (q2), non-cross-validated correlation coefficient (〖 r〗_ncv^2) and predicted correlation coefficient (〖 r〗_pred^2), respectively.
  • Results: The CoMFA (q2, 0.580;〖 r〗_ncv^2, 0.870; 〖 r〗_pred^2, 0.754) and CoMSIA (q2, 0.590;〖 r〗_ncv^2, 0.878; 〖 r〗_pred^2, 0.768) for cheromen derivatives yielded significant statistical results.
  • Conclusion: Therefore, these QSAR models were good and had better predictive capability. Contour maps of the QSAR models were generated and validated by molecular docking studies. The final QSAR models could be useful for the design of novel potent agents in cancer treatment.
  • Keywords: anti-cancer agents, 3D-QSAR, Molecular docking