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Designing of CHK1 Inhibitors by 3d-QSAR, Virtual Screening and Induced Fit Docking Studies


Affiliations
1 CSIR Unit for Research and Development of Information Products, ‘Tapovan’, NCL Campus, S. No. 113, 114, Pashan, Pune 411 008, India
2 Department of Chemistry, Jamia Hamdard, Hamdard Nagar, New Delhi 110 062, India
 

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.
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  • Designing of CHK1 Inhibitors by 3d-QSAR, Virtual Screening and Induced Fit Docking Studies

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Authors

Sayalee Chavan
CSIR Unit for Research and Development of Information Products, ‘Tapovan’, NCL Campus, S. No. 113, 114, Pashan, Pune 411 008, India
Rajkumar Hirwani
CSIR Unit for Research and Development of Information Products, ‘Tapovan’, NCL Campus, S. No. 113, 114, Pashan, Pune 411 008, India
M. Sarwar Alam
Department of Chemistry, Jamia Hamdard, Hamdard Nagar, New Delhi 110 062, India
Nikhil Vidyasagar
CSIR Unit for Research and Development of Information Products, ‘Tapovan’, NCL Campus, S. No. 113, 114, Pashan, Pune 411 008, India
Radhacharan Dash
CSIR Unit for Research and Development of Information Products, ‘Tapovan’, NCL Campus, S. No. 113, 114, Pashan, Pune 411 008, India
Veena Deshpande
CSIR Unit for Research and Development of Information Products, ‘Tapovan’, NCL Campus, S. No. 113, 114, Pashan, Pune 411 008, India

Abstract


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.

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DOI: https://doi.org/10.18520/cs%2Fv109%2Fi12%2F2271-2277