Current Science

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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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