Cheminformatics based 3D-QSAR study on a series of 1,2-naphthoquinone derivatives as PTP 1B inhibitors
Self-organizing molecular field analysis (SOMFA), a simple three-dimensional quantitative structure activity relationship (3D-QSAR) based cheminformatics method was used in present case to study the correlation between the molecular properties and the PTP 1B inhibitory activities of a series of 1,2-...
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| Veröffentlicht in: | Acta Poloniae pharmaceutica 2012-05, Vol.69 (3), p.535-543 |
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| container_title | Acta Poloniae pharmaceutica |
| container_volume | 69 |
| creator | Pahwa, Payal Papreja, Manju |
| description | Self-organizing molecular field analysis (SOMFA), a simple three-dimensional quantitative structure activity relationship (3D-QSAR) based cheminformatics method was used in present case to study the correlation between the molecular properties and the PTP 1B inhibitory activities of a series of 1,2-naphthoquinone that acts as selective PTP 1B inhibitors. The statistical results, cross-validated r2(cv) and non cross-validated r2, F-test value showed a satisfied predictive ability (r2(pred)). The spatial arrangement of the shape and electrostatic potential could be used as a guide for further development of selective and more potent PTP 1B inhibitors. |
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The statistical results, cross-validated r2(cv) and non cross-validated r2, F-test value showed a satisfied predictive ability (r2(pred)). 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| source | MEDLINE; Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals |
| subjects | Enzyme Inhibitors - chemistry Enzyme Inhibitors - pharmacology Informatics Naphthoquinones - chemistry Naphthoquinones - pharmacology Protein Tyrosine Phosphatase, Non-Receptor Type 1 - antagonists & inhibitors Protein Tyrosine Phosphatase, Non-Receptor Type 1 - metabolism Quantitative Structure-Activity Relationship |
| title | Cheminformatics based 3D-QSAR study on a series of 1,2-naphthoquinone derivatives as PTP 1B inhibitors |
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