چاپ صفحه |  صفحه نخست سامانه |  چکیده مقاله |  نویسندگان |  دانلود مقاله | دانشگاه علوم پزشکی تبریز |
| نویسنده ثبت کننده مقاله | سیاوش دستمالچی |
| مرحله جاری مقاله | تایید نهایی |
| دانشکده/مرکز مربوطه | مرکز تحقیقات بیوتکنولوژی(زیست فناوری) |
| کد مقاله | 59389 |
| عنوان فارسی مقاله | Molecular modeling of histamine H3 receptor and QSAR studies on arylbenzofuran derived H3 antagonists |
| عنوان لاتین مقاله | Molecular modeling of histamine H3 receptor and QSAR studies on arylbenzofuran derived H3 antagonists |
| ناشر | 4 |
| آیا مقاله از طرح تحقیقاتی و یا منتورشیپ استخراج شده است؟ | بلی |
| عنوان نشریه (خارج از لیست فوق) | Journal of Molecular Graphics and Modelling |
| نوع مقاله | Original Article |
| نحوه ایندکس شدن مقاله | ایندکس شده سطح یک – ISI - Web of Science |
| آدرس لینک مقاله/ همایش در شبکه اینترنت | http://www.sciencedirect.com/science/article/pii/S1093326307000885 |
| Histamine H3 receptors are presynaptic autoreceptors found in both central and peripheral nervous systems of many species. The central effects these receptors suggest a potential therapeutic role for their antagonists in treatment of several neurological disorders such as epilepsy, schizophrenia, Alzheimer’s and Parkinson’s diseases. The purpose of this study was to identify the structural requirements for H3 antagonistic activity via quantitative structure–activity relationship (QSAR) studies and receptor modeling/docking techniques. A combination of partial least squares (PLS) and genetic algorithm (GA) was used in the QSAR approach to select the structural descriptors relevant to the receptor binding affinity of a series of 58 H3 antagonists. The descriptors were selected out of a pool of >1000 descriptors calculated by DRAGON, Hyperchem and CD labs suite of programs. The resulting QSAR models for rat and human H3 binding affinities were validated using different strategies. QSAR models generated in the current work suggested the role of charge transfer interactions in the ligand–receptor interaction verified using the molecular modeling of the receptor and docking two antagonists to the binding site. The 3D model of human H3 receptor was built based on bovine rhodopsin structure and evaluated by molecular dynamics (MD) simulation in a mixed water–vacuum–water environment. The results were indicative of the stability of the model relating the observed structural changes during the MD simulation to the suggested ligand–receptor interactions. The results of this investigation are expected to be useful in the process of design and development of new potent H3 receptor antagonists. |
| نویسنده | نفر چندم مقاله |
|---|---|
| سیاوش دستمالچی | اول |
| مریم حمزه میوه رود | دوم |
| طراوت غفوریان | سوم |
| حسین حمزه ای | چهارم |
| نام فایل | تاریخ درج فایل | اندازه فایل | دانلود |
|---|---|---|---|
| 49.pdf | 1395/08/27 | 781146 | دانلود |
