alexa Molecular Docking Studies and ADME Prediction of Novel
ISSN: 2161-0444

Medicinal Chemistry
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Research Article

Molecular Docking Studies and ADME Prediction of Novel Isatin Analogs with Potent Anti-EGFR Activity

Swastika Ganguly* and Biplab Debnath

Department of Pharmaceutical Science and Technology, Birla Institute of Technology, Ranchi, India

*Corresponding Author:
Swastika Ganguly
Associate Professor
Department of Pharmaceutical Sciences and Technology
Birla Institute of Technology, Ranchi, India
Tel: 09431327042
E-mail: [email protected]

Received date: May 24, 2014; Accepted date: July 25, 2014; Published date: July 28, 2014

Citation:Ganguly S, Debnath B (2014) Molecular Docking Studies and ADME Prediction of Novel Isatin Analogs with Potent Anti-EGFR Activity. Med chem 4:558-568. doi:10.4172/2161-0444.1000194

Copyright: © 2014 Ganguly S, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.



Molecular docking studies were performed on 144 newly designed isatin analogs by using Glide v 5. 0 on the active site of five crystal structures of EGFR enzymes (PDB ID 2J5F, 2ITW, 2ITY , 2ITX and1M17) to study the binding mode of these analogs. Binding mode analysis of the compounds with the highest docking scores (-8. 31, -5. 90, -7. 16, -6. 395 and -8. 14) was carried out and were compared with that of the co crystallized ligands DJK_3021_A, AFN941, irressa, AMP-PNP and AQ4 in the active sites of 2J5F, 2ITW, 2ITY, 2ITX and 1M17 respectively. ADME properties of all the newly designed isatin analogs 1-144 was calculated by Qik Prop v3. 0. All the designed compounds were found to exhibit lead like properties from the calculated ADME properties.

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