3D-QSAR Study of Indol-2-yl Ethanones Derivatives as Novel Indoleamine 2,3-Dioxygenase (IDO) Inhibitors
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 fiel...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2012-01-01
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| Series: | E-Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2012/368617 |
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| author | Kamlendra S. Bhadoriya Shailesh V. Jain Sanjaykumar B. Bari Manish L. Chavhan Kuldeep R. Vispute |
| author_facet | Kamlendra S. Bhadoriya Shailesh V. Jain Sanjaykumar B. Bari Manish L. Chavhan Kuldeep R. Vispute |
| author_sort | Kamlendra S. Bhadoriya |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-31acd8e9f0764561bbebe5b02c01bb4e |
| institution | Kabale University |
| issn | 0973-4945 2090-9810 |
| language | English |
| publishDate | 2012-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | E-Journal of Chemistry |
| spelling | doaj-art-31acd8e9f0764561bbebe5b02c01bb4e2025-08-20T03:55:01ZengWileyE-Journal of Chemistry0973-49452090-98102012-01-01941753175910.1155/2012/3686173D-QSAR Study of Indol-2-yl Ethanones Derivatives as Novel Indoleamine 2,3-Dioxygenase (IDO) InhibitorsKamlendra S. Bhadoriya0Shailesh V. Jain1Sanjaykumar B. Bari2Manish L. Chavhan3Kuldeep R. Vispute4R. C. Patel Institute of Pharmaceutical Education and Research, Shirpur, Dist- Dhule, Maharashtra 425405, IndiaR. C. Patel Institute of Pharmaceutical Education and Research, Shirpur, Dist- Dhule, Maharashtra 425405, IndiaDepartment of Pharmaceutical Chemistry, R. C. Patel Institute of Pharmaceutical Education and Research, Shirpur, Dist- Dhule, Maharashtra 425405, IndiaR. C. Patel Institute of Pharmaceutical Education and Research, Shirpur, Dist- Dhule, Maharashtra 425405, IndiaR. C. Patel Institute of Pharmaceutical Education and Research, Shirpur, Dist- Dhule, Maharashtra 425405, India3D-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.http://dx.doi.org/10.1155/2012/368617 |
| spellingShingle | 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 E-Journal of Chemistry |
| title | 3D-QSAR Study of Indol-2-yl Ethanones Derivatives as Novel Indoleamine 2,3-Dioxygenase (IDO) Inhibitors |
| title_full | 3D-QSAR Study of Indol-2-yl Ethanones Derivatives as Novel Indoleamine 2,3-Dioxygenase (IDO) Inhibitors |
| title_fullStr | 3D-QSAR Study of Indol-2-yl Ethanones Derivatives as Novel Indoleamine 2,3-Dioxygenase (IDO) Inhibitors |
| title_full_unstemmed | 3D-QSAR Study of Indol-2-yl Ethanones Derivatives as Novel Indoleamine 2,3-Dioxygenase (IDO) Inhibitors |
| title_short | 3D-QSAR Study of Indol-2-yl Ethanones Derivatives as Novel Indoleamine 2,3-Dioxygenase (IDO) Inhibitors |
| title_sort | 3d qsar study of indol 2 yl ethanones derivatives as novel indoleamine 2 3 dioxygenase ido inhibitors |
| url | http://dx.doi.org/10.1155/2012/368617 |
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