Identification of novel selective antagonists for cyclin C by homology modeling and virtual screening

Cancer is a global multidrug resistant calamity, demanding an urgent need to design a novel/potent anti cancer agent. CDK8, 3/cyclin C biosynthetic pathway plays a specific role in G 0/G 1/S phases of cell cycle. Cyclin C is identified as a potential anti cancer target candidate. In order to underst...

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Bibliographic Details
Published in:International journal of biological macromolecules 2011-03, Vol.48 (2), p.292-300
Main Authors: Rajender, P. Sarita, Vasavi, M., Vuruputuri, Uma
Format: Article
Language:English
Subjects:
ADME
Amino Acid Sequence
Binding Sites
Cyclin C
Cyclin C - antagonists & inhibitors
Cyclin C - chemistry
Cyclin-dependent kinase
Homology modeling
Humans
Ligands
Models, Molecular
Molecular Sequence Data
Protein Structure, Secondary
Protein Structure, Tertiary
Sequence Alignment
Small Molecule Libraries - analysis
Small Molecule Libraries - pharmacology
Structural Homology, Protein
User-Computer Interface
Virtual screening
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Summary:Cancer is a global multidrug resistant calamity, demanding an urgent need to design a novel/potent anti cancer agent. CDK8, 3/cyclin C biosynthetic pathway plays a specific role in G 0/G 1/S phases of cell cycle. Cyclin C is identified as a potential anti cancer target candidate. In order to understand the mechanism of ligand binding and interaction between ligand and cyclin C, a 3D homology model for cyclin C is generated. The cyclin C binding groove can be checked by small ligand molecules leading to inhibition. Virtual screening of molecules from an online data base of ChemBank library throws light to arrive at possible inhibitors for cyclin C inhibition. The molecules with better docking scores and acceptable ADME properties were prioritised to obtain potential lead molecules as cyclin C inhibitors.
ISSN:0141-8130
1879-0003
DOI:10.1016/j.ijbiomac.2010.11.015