Journal of Chemistry

Journal of Chemistry / 2012 / Article

Open Access

Volume 9 |Article ID 368617 | https://doi.org/10.1155/2012/368617

Kamlendra S. Bhadoriya, Shailesh V. Jain, Sanjaykumar B. Bari, Manish L. Chavhan, Kuldeep R. Vispute, "3D-QSAR Study of Indol-2-yl Ethanones Derivatives as Novel Indoleamine 2,3-Dioxygenase (IDO) Inhibitors", Journal of Chemistry, vol. 9, Article ID 368617, 7 pages, 2012. https://doi.org/10.1155/2012/368617

3D-QSAR Study of Indol-2-yl Ethanones Derivatives as Novel Indoleamine 2,3-Dioxygenase (IDO) Inhibitors

Received20 Aug 2011
Accepted04 Oct 2011

Abstract

3D-QSAR approach using kNN-MFA was applied to a series of Indol-2-yl ethanones derivatives as novel IDO inhibitors. For the purpose, 22 compounds were used to develop models. To elucidate the structural properties required for IDO inhibitory activity, we report here k-nearest neighbor molecular field analysis (kNN-MFA)-based 3D-QSAR model for Indol-2-yl ethanones derivatives as novel IDO inhibitors. Overall model classification accuracy was 76.27% (q2 = 0.7627, representing internal validation) in training set and 79.35% (pred_r2 = 0.7935, representing external validation) in test set using sphere exclusion and forward as a method of data selection and variable selection, respectively. Contour maps using this approach showed that hydrophobic and steric effects dominantly determine binding affinities. The information rendered by 3D-QSAR model may lead to a better understanding of structural requirements of IDO inhibitors and can help in the design of novel potent molecules.

Copyright © 2012 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


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