Designing of CHK1 inhibitors by 3D-QSAR, virtual screening and induced fit docking studies

Sayalee Chavan; Rajkumar Hirwani; M. Sarwar Alam; Nikhil Vidyasagar; Radhacharan Dash; Veena Deshpande

doi:10.18520/v109/i12/2271-2277

Designing of CHK1 inhibitors by 3D-QSAR, virtual screening and induced fit docking studies

Sayalee Chavan
, Rajkumar Hirwani
, M. Sarwar Alam
, Nikhil Vidyasagar
, Radhacharan Dash
, Veena Deshpande

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

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 studies to retrieve potential CHK1 inhibitors.

Original language	English (US)
Pages (from-to)	2271-2277
Number of pages	7
Journal	Current Science
Volume	109
Issue number	12
DOIs	https://doi.org/10.18520/v109/i12/2271-2277
State	Published - 2015
Externally published	Yes

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 3 Good Health and Well-being

Keywords

Checkpoint kinase 1
Induced fit docking
Toxicity prediction
Virtual screening

ASJC Scopus subject areas

General

Access to Document

10.18520/v109/i12/2271-2277

Cite this

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title = "Designing of CHK1 inhibitors by 3D-QSAR, virtual screening and induced fit docking studies",

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 studies to retrieve potential CHK1 inhibitors.",

keywords = "Checkpoint kinase 1, Induced fit docking, Toxicity prediction, Virtual screening",

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publisher = "Indian Academy of Sciences",

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T1 - Designing of CHK1 inhibitors by 3D-QSAR, virtual screening and induced fit docking studies

AU - Chavan, Sayalee

AU - Hirwani, Rajkumar

AU - Sarwar Alam, M.

AU - Vidyasagar, Nikhil

AU - Dash, Radhacharan

AU - Deshpande, Veena

PY - 2015

Y1 - 2015

N2 - 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 studies to retrieve potential CHK1 inhibitors.

AB - 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 studies to retrieve potential CHK1 inhibitors.

KW - Checkpoint kinase 1

KW - Induced fit docking

KW - Toxicity prediction

KW - Virtual screening

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U2 - 10.18520/v109/i12/2271-2277

DO - 10.18520/v109/i12/2271-2277

M3 - Article

AN - SCOPUS:84953432787

SN - 0011-3891

VL - 109

SP - 2271

EP - 2277

JO - Current Science

JF - Current Science

IS - 12

ER -

Designing of CHK1 inhibitors by 3D-QSAR, virtual screening and induced fit docking studies

Abstract

UN SDGs

Keywords

ASJC Scopus subject areas

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