Computational Design, Molecular Docking and Molecular Dynamics Evaluation of Curcumin-Derived C-Src Kinase Inhibitors For Targeted Cancer Therapy

Src kinase is one of the important targets for cancer therapy due to its involvement in tumor progressionand metastasis. This paper presents the design and evaluation of a series of (2E,5E)-2,5-bis((1,3-diphenyl-1H-pyrazol-4-yl)methylene)cyclopentanone derivatives intended to be c-Src kinase inhibitors.Molecular docking studies pinpointed five lead compounds with acceptable binding affinities. SubsequentMD simulations corroborated these findings while additionally elucidating their stability as well asinteraction profiles. Conformational analysis through RMSD and RMSF revealed that Cpen04 andCpen13 were likely to conform to the most stable binding configurations, preserving rather stronghydrogen bond as well as hydrophobic interactions.