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

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

Volume: 6 Issue: 8

Author(s): Rahul Ramtekkar, Kandhasamy Kumarvel, Gnanasambandam Vasuki, K. Sekar and R. Krishna

Affiliation:

Keywords: Chk-1, Docking, Drug Design, Oncology, Pyranopyrazoles, Glide

Abstract: Checkpoint-1 kinase plays an important role in the G2M 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.

Cite this article as:

Ramtekkar Rahul, Kumarvel Kandhasamy, Vasuki Gnanasambandam, Sekar K. and Krishna R., Computer-Aided Drug Design of Pyranopyrazoles and Related Compounds for Checkpoint Kinase-1, Letters in Drug Design & Discovery 2009; 6 (8) . https://dx.doi.org/10.2174/157018009789353455