title: Cheminformatics based 3D-QSAR study on a series of 1,2-naphthoquinone derivatives as PTP 1B inhibitors.
abstract: 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.
authors.affiliation: Bhagwan Parshuram Institute of Technology, Rohini (New Delhi)-110085, India.
authors.forename: Payal
authors.initials: P
authors.lastname: Pahwa
authors.forename: Manju
authors.initials: M
authors.lastname: Papreja
mesh_terms: D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D048088:Informatics; D009285:Naphthoquinones / Q000737:chemistry* / Q000494:pharmacology*; D054562:Protein Tyrosine Phosphatase, Non-Receptor Type 1 / Q000037:antagonists & inhibitors* / Q000378:metabolism*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D004791:Enzyme Inhibitors; D009285:Naphthoquinones; C040756:1,2-naphthoquinone; D054562:Protein Tyrosine Phosphatase, Non-Receptor Type 1