Computational Design, Molecular Docking and Molecular Dynamics Evaluation of Curcumin-Derived C-Src Kinase Inhibitors For Targeted Cancer Therapy
DOI:
https://doi.org/10.48047/fwkvpa14Keywords:
Curcumin derivatives, c-Src kinase, Cyclopentanone derivatives, Monoketone, Anticancer drug designAbstract
Src kinase is one of the important targets for cancer therapy due to its involvement in tumor progression
and 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. Subsequent
MD simulations corroborated these findings while additionally elucidating their stability as well as
interaction profiles. Conformational analysis through RMSD and RMSF revealed that Cpen04 and
Cpen13 were likely to conform to the most stable binding configurations, preserving rather strong
hydrogen bond as well as hydrophobic interactions.
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