کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591360 | 1507019 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
QSAR modeling on binding affinity of diverse estrogenic flavonoids: electronic, topological and spatial functions in quantitative approximation
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: QSAR modeling on binding affinity of diverse estrogenic flavonoids: electronic, topological and spatial functions in quantitative approximation QSAR modeling on binding affinity of diverse estrogenic flavonoids: electronic, topological and spatial functions in quantitative approximation](/preview/png/9591360.png)
چکیده انگلیسی
Phytoestrogens have been explored as promising next generation estrogenic drug candidates with minimum cardiovascular risks. Investigating spatial, electronic and topological properties of the molecules, structure-activity relationships were drawn in an endeavor to find out the basic pharmacophore features of flavonoids for binding with the estrogen receptor. Implementing multi-parameter linear regression analysis, a significant relationship (R2=0.892 and Q2=0.805 for n=19) was established that explained 86.097% variance in binding affinity to the receptor. This study revealed the importance of partial charges at atoms C2â² and C4â² in the phenyl ring C, electrotoplogical state of atom C7 in the phenyl ring A and the molecular orientation and conformational stringency factors. It has been found that substitution by an eâ donating group in the phenyl ring at C2â², eâ withdrawing groups at C4â² and C7 of the molecule in conjunction with minimal conformational rigidity could be important for estrogenic activity.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 715, Issues 1â3, 28 February 2005, Pages 85-90
Journal: Journal of Molecular Structure: THEOCHEM - Volume 715, Issues 1â3, 28 February 2005, Pages 85-90
نویسندگان
Subhendu Mukherjee, Arup Mukherjee, Achintya Saha,