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Dash, Radhacharan
- Designing of CHK1 Inhibitors by 3d-QSAR, Virtual Screening and Induced Fit Docking Studies
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PDF Views:79
Authors
Sayalee Chavan
1,
Rajkumar Hirwani
1,
M. Sarwar Alam
2,
Nikhil Vidyasagar
1,
Radhacharan Dash
1,
Veena Deshpande
1
Affiliations
1 CSIR Unit for Research and Development of Information Products, ‘Tapovan’, NCL Campus, S. No. 113, 114, Pashan, Pune 411 008, IN
2 Department of Chemistry, Jamia Hamdard, Hamdard Nagar, New Delhi 110 062, IN
1 CSIR Unit for Research and Development of Information Products, ‘Tapovan’, NCL Campus, S. No. 113, 114, Pashan, Pune 411 008, IN
2 Department of Chemistry, Jamia Hamdard, Hamdard Nagar, New Delhi 110 062, IN
Source
Current Science, Vol 109, No 12 (2015), Pagination: 2271-2277Abstract
Checkpoint kinase 1 (CHK1) is an attractive therapeutic target for cancer treatment as CHK1 is a key mediator in the DNA damage-induced checkpoint network. The structure-based drug design approach was used to achieve this objective which includes the 3D-QSAR studies, where a series of selenophene derivatives to investigate the structural requirements of their inhibitory activity against CHK1 was used for the development of the model. The generated model was precise with r2 = 0.95 and q2 = 0.68. Furthermore, the study involves the use of structure-based virtual screening of specs database and induced fit docking docking studies to retrieve potential CHK1 inhibitors.Keywords
Checkpoint kinase 1, Induced Fit Docking, Virtual Screening, Toxicity Prediction.Full Text
References
- Xiao, Z., Xue, J., Sowin, T. J. and Zhang, H., Differential roles of checkpoint kinase 1, checkpoint kinase 2, and mitogen-activated protein kinase-activated protein kinase 2 in mediating DNA damage-induced cell cycle arrest: implications for cancer therapy. Mol. Cancer Ther., 2006, 8, 1935–1943.
- Sanchez, Y., Wong, C., Thoma, R. S., Richman, R., Wu, Z., Piwnica-Worms, H. and Elledge, S. J., Conservation of the Chk1 checkpoint pathway in mammals: linkage of DNA damage to Cdk regulation through Cdc25. Science, 1997, 277, 1497–1501.
- Chen, P. et al., The 1.7 Å crystal structure of human cell cycle checkpoint kinase Chk 1: implications for Chk1 regulation. Cell, 2000, 100, 681–692.
- Bryant, C., Scriven, K. and Massey, A. Inhibition of the checkpoint kinase Chk1 induces DNA damage and cell death in human leukemia and lymphoma cells. Mol. Cancer, 2014, 13, 147.
- Hartwell, L. H. and Weinert, T. A., Checkpoints: controls that ensure the order of cell cycle events. Science, 1989, 246, 629– 634.
- Zhou, B. B. and Elledge, S. J., The DNA damage response: putting checkpoints in perspective. Nature, 2000, 408, 433–439.
- McNeely, S. et al., Chk1 inhibition after replicative stress and DNA-dependent protein kinase. Cell Cycle, 2010, 9, 995–1004.
- Scorah, J. and McGowan, C. H., Claspin and Chk1 regulate replication fork stability by different mechanisms. Cell Cycle, 2009, 8, 1036–1043.
- Petermann, E., Woodcock, M. and Helleday, T., Chk1 promotes replication fork progression by controlling replication initiation. Proc. Natl. Acad. Sci. USA, 2010, 107, 16090–16105.
- Bahassi, E. M., Ovesen, J. L., Riesenberg, A. L., Bernstein, W. Z., Hasty, P. E. and Stambrook, P. J., The checkpoint kinases Chk1 and Chk2 regulate the functional associations between hBRCA2 and Rad51 in response to DNA damage. Oncogene, 2008, 27, 3977–3985.
- Davies, K. D. et al., Single-agent inhibition of Chk1 is antiproliferative in human cancer cell lines in vitro and inhibits tumor xenograft growth in vivo. Oncol Res., 2011, 19, 349–363.
- Cole, K. A. et al., RNAi screen of the protein kinome identifies checkpoint kinase 1 (CHK1) as a therapeutic target in neuroblastoma. Proc. Natl. Acad. Sci. USA, 2011, 108, 3336– 3341.
- Dai, Y. and Grant, S., New insights into checkpoint kinase 1 in the DNA damage response signaling network. Clin. Cancer Res., 2010, 16, 376–383.
- Zabludoff, S. D. et al., AZD7762, a novel checkpoint kinase inhibitor, drives checkpoint abrogation and potentiates DNAtargeted therapies. Mol. Cancer Ther., 2008, 9, 2955–2966.
- Ashwell, S., Janetka, J. W. and Zabludoff, S., Keeping checkpoint kinases in line: new selective inhibitors in clinical trials. Expert Opin. Invest. Drugs, 2008, 17, 1331–1340.
- Daud, A. et al., A phase I dose-escalation study of SCH 900776, a selective inhibitor of checkpoint kinase 1 (CHK1), in combination with gemcitabine (Gem) in subjects with advanced solid tumors. J. Clin. Oncol., 2010, 28, abstract number 3064.
- Hong, P.-C., et al., Synthesis of selenophene derivatives as novel CHK1 inhibitors. Bioorg. Med. Chem. Lett., 2010, 20, 5065–5068.
- Kolossvary, I. and Guida, W. C., Low mode search: an efficient, automated computational method for conformational analysis application to cyclic and acyclic alkanes and cyclic peptides. J. Am. Chem. Soc., 1996, 118, 5011–5019.
- Sherman, W., Day, T., Jacobson, M. P., Friesner, R. A. and Farid, R., Novel procedure for modeling ligand/receptor induced fit effects. J. Med. Chem., 2006, 49, 534–553.
- Sherman, W., Beard, H. S. and Farid, R., Use of an induced fit receptor structure in virtual screening. Chem. Biol. Drug Des., 2006, 67, 83–84.
- Merchant, C.A., Briggs, K. A. and Long, A., In silico tools for sharing data and knowledge on toxicity and metabolism: derek for windows, meteor, and vatic. Toxicol. Mech. Methods, 2008, 18, 177–187.