Liver cancer has become the third type of
cancer that causes death; this is why the design of new chemotherapeutic drugs against this disease is a major need. With this idea, a series of
Dehydroabietic Acid-Based Acylhydrazones have been used to generate a CoMFA model to design new
anticancer agents. In this study, we employed a Comparative Molecular Field Analysis studies, we performed those methods on
Dehydroabietic Acid-Based Acylhydrazones against HepG2 human
cancer cell line. The statistical results are encouraging with Q2 equal to 0.527 and R2 equal to 0.962. The predictive ability of this model was determined using a test set of
Dehydroabietic Acid-Based Acylhydrazones that gave an acceptable predictive correlation (R2test) value of 0.614. The developed model guides to design five new molecules with enhanced activity as potential drugs. On the other hand to determine a potential target to these
ligands we have established a virtual screening using reverse docking with the most active molecule and 42 antiproliferative targets. Based on the affinity of complex
ligand-Target, the intracellular domain of EGFR shows high stability. This suggests that our designed molecules can inhibit the target EGFR which is an important target on targeted
therapy of many types of
cancer.Communicated by Ramaswamy H. Sarma.