Abstract:
Hepatocellular Carcinoma (HCC) is a fatal malignancy with poor prognosis due to late
diagnosis and poor response of current therapeutic interventions. Inhibitors of Cyclin Dependent Kinases (CDKs), that promote metastasis, are potential drugs for late-stage
malignancies. One such drug is Roscovitine, a potent CDK inhibitor being used as therapy for
breast and prostate cancer. Our aim was to investigate the therapeutic effects of Roscovitine in
HCC by identifying protein targets via in-silico techniques. Molecular docking of Roscovitine
with other over-expressed kinases like p-21 Activated Kinases (PAKs) and Mitogen-Activated
Protein Kinases (MAPKs) in HCC was performed via AutoDock Vina on PyRx. Complexes
with low binding affinities were selected for Molecular Dynamics Simulation studies via
iMODS to investigate their dynamic nature in a biological context. Analysis of MDS results
suggest that c-Jun N-terminal Kinases (JNKs), belonging to the family of MAPKs, may also
be potential targets of Roscovitine in addition to CDKs. Hence, bears potential as
a viable therapeutic option against HCC and has to be taken up for experimental work
