Computer-Aided Drug Design of Pyranopyrazoles and Related Compounds for Checkpoint Kinase-1

Ramtekkar, Rahul and Kumarvel, Kandhasamy and Vasuki, Gnanasambandam and Sekar, K and Krishna, R (2009) Computer-Aided Drug Design of Pyranopyrazoles and Related Compounds for Checkpoint Kinase-1. In: Letters in Drug Design & Discovery, 6 (8). pp. 579-584.

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Abstract

Checkpoint-1 kinase plays an important role in the G(2)M cell cycle control, therefore its inhibition by small molecules is of great therapeutic interest in oncology. In this paper, we have reported the virtual screening of an in-house library of 2499 pyranopyrazole derivatives against the ATP-binding site of Chk1 kinase using Glide 5.0 program, which resulted in six hits. All these ligands were docked into the site forming most crucial interactions with Cys87, Glu91 and Leu15 residues. From the observed results these ligands are suggested to be potent inhibitors of Chk1 kinase with sufficient scope for further elaboration.

Item Type:	Journal Article
Publication:	Letters in Drug Design & Discovery
Publisher:	Bentham Science Publishers Ltd
Additional Information:	Copyright for this article belongs to Bentham Science Publishers Ltd.
Keywords:	Chk-1; Docking; Drug Design; Oncology; Pyranopyrazoles; Glide
Department/Centre:	Division of Information Sciences (Doesn't exist now) > BioInformatics Centre
Date Deposited:	07 Dec 2009 06:08
Last Modified:	19 Sep 2010 05:52
URI:	http://eprints.iisc.ac.in/id/eprint/24975

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