کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1394975 | 1501192 | 2010 | 6 صفحه PDF | دانلود رایگان |
Azasteroids have been reported as inhibitors of human 5α-reductase enzyme. These were designed by substitution of one carbon atom of steroidal A ring by heteroatom nitrogen. Due to lack of information on the crystal structure of human 5α-reductase, 3D-QSAR study has been performed on a series of unsaturated 4-azasteroids using Self Organizing Molecular Field Analysis (SOMFA) for rationalizing the molecular properties and human 5α-reductase inhibitory activities. The statistical results having good cross-validated r2cv (0.783), non cross-validated r2 (0.806) and F-test value (87.282), showed satisfied predictive ability. Analysis of SOMFA models through electrostatic and shape grids provide useful information for the design and optimization of new steroidal human 5α-reductase inhibitors.
A 3D-QSAR methodology using Self Organizing Molecular Field Analysis was employed to rationalize the molecular properties and human 5α-reductase inhibitory activities on a series of unsaturated 4-azasteroids.Figure optionsDownload as PowerPoint slide
Journal: European Journal of Medicinal Chemistry - Volume 45, Issue 2, February 2010, Pages 476–481