Prediction of binding site for curcuminoids at human topoisomerase II α protein; an in silico approach

Current Science

Volumn 101, Issue 8, 2011, Pages 1060-1065

  Kesharwani, Rajesh K ^a   Misra, Krishna ^a  

^a INDIAN INSTITUTE OF INFORMATION TECHNOLOGY   (India)

Author keywords

Anticancer agents; Curcuminoids; Docking; Topoisomerases

Indexed keywords

LAMARCKIA;

EID: 80755169892     PISSN: 00113891     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (14)

1. Wang, J. C., Cellular roles of DNA topoisomerases: a molecular perspective. Nature Rev. Mol. Cell Biol., 2002, 3(6), 430-440.
2. Chao-Xin, H. et al., Salvicine functions as novel topoisomerase II poison by binding to ATP pocket. Mol. Pharmacol., 2006, 70, 1593-1601.
3. Cattan, A. R., Levett, D., Douglas, E. A., Middleton, P. G. and Taylorm, P. R., Method for quantifying expression of functionally active topoisomerase II in patients with leukaemia. J. Clin. Pathol., 1996, 49(10), 848-852.
4. Mueller-Planitz, F. and Herschlag, D., DNA topoisomerase II selects DNA cleavage sites based on reactivity rather than binding affinity. Nucleic Acids Res., 2007, 35(11), 3764-3773.
5. Wei, H., Ruthenburg, A. J., Bechis, S. K. and Verdine, G. L., Nucleotide-dependent domain movement in the ATPase domain of a human type IIA DNA topoisomerase. J. Biol. Chem., 2005, 280(44), 37041-37047.
6. Jacobson, M. P., Pincus, D. L., Rapp, C. S., Day, T. J. F., Honig, B., Shaw, D. E. and Friesner, R. A., A hierarchical approach to all-atom protein loop prediction. Proteins, 2004, 55, 351-367.
7. Halgren, T., Identifying and characterizing binding sites and assessing druggability. J. Chem. Inf. Model., 2009, 49, 377-389.
8. Gadakar, P. K., Phukan, S., Dattatreya, P. and Balaji, V. N., Pose prediction accuracy in docking studies and enrichment of actives in the active site of GSK-3β. J. Chem. Inf. Model., 2007, 47, 1446-1459.
9. Hetenyi, C. and van der Spoel, D., Blind docking of drug-sized compounds to proteins with up to a thousand residues. FEBS Lett., 2006, 580(5), 1447-1450.
10. Sanner, M. F., Python: a programming language for software integration and development. J. Mol. Graph. Model., 1999, 17, 57-61.
11. Morris, G. M., Goodsell, D. S., Halliday, R. S., Huey, R., Hart, W. E., Belew, R. K. and Olson, A. J., Automated docking using a lamarckian genetic algorithm and empirical binding free energy function. J. Comput. Chem., 1998, 19, 1639-1662.
12. Maestro (v7.0.113) - A unified interface for all Schrödinger products, developed and marketed by Schrödinger, LLC, NY, USA. Copyright 2005; http://www.schrodinger.com
13. Friesner, R. A. et al., Extra Precision Glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes. J. Med. Chem., 2006, 49, 6177-6196.
14. Thomsen, R. and Christensen, M. H. J., MolDock: A new technique for high-accuracy molecular docking. Med. Chem., 2006, 49(11), 3315-3321.