پديد آورنده :
قرقاني، سجاد
عنوان :
روابط كمي ساختار- فعاليت ﴿QSAR﴾ بر مبناي ساختار پروتئين و استفاده از مدل سازي همساني، داكينگ مولكولي و شبيه سازي ديناميك مولكولي طراحي داروهاي جديد بر مبناي قطعات مولكولي ﴿Fragment﴾ با تاثير همزمان بر پروتئين هاي استيل كولين استراز و آمين اكسيداز حساس به سمي كاربازيد
گرايش تحصيلي :
شيمي تجزيه
محل تحصيل :
اصفهان: دانشگاه صنعتي اصفهان، دانشكده شيمي
صفحه شمار :
پانزده،172ص.: مصور،جدول،نمودار﴿رنگي﴾
يادداشت :
ص.ع.به فارسي و انگليسي
استاد راهنما :
تقي خياميان
استاد مشاور :
محمد سراجي، محمدتقي جعفري
تاريخ نمايه سازي :
23/2/92
استاد داور :
علي اصغر انصافي، بهزاد رضايي، محمدحسين فاطمي، حميد عبدالهي
كد ايرانداك :
ID509 دكتري
چكيده فارسي :
به فارسي و انگليسي: قابل رويت در نسخه ديجيتالي
چكيده انگليسي :
Structure based quantitative structure activity relationship QSAR and using homology modeling molecular docking and molecular dynamics simulation Multi target fragment based drug design for human semicarbazide sensitive amine oxidase and acetylcholinesterase Sajjad Gharaghani sgharaghani@yahoo com 21 January 2013 Department of Chemistry Isfahan University of Technology Isfahan 84156 83111 Iran Degree PhD Language Farsi Supervisor Dr T Khayamian Taghi@cc iut ac ir Advisor Dr M Saraji Advisor Dr M T Jafari Abstract 3D structure of the GABAA 5 was predicted using homology modeling and molecular dynamics MD simulation Molecular docking showed that interaction of the drugs with three phenylalanine and tyrosine residues plays an important role in determining the potency of the inhibitors The results of target and ligand based quantitative structure activity relationship QSAR models were compared resulted the superiority of the structure based QSAR model In the next study molecular docking and MD simulation studies were used to analyze the interactions of cytochrome P450 2A6 CYP2A6 inhibitors and to construct a structure based QSAR model The docking analysis showed that interaction of the inhibitors with four phenylalanine residues at positions of 107 111 118 and 480 plays an important role in the activities of the inhibitors In another study a new approach presented for prediction of inhibitory activity of acetylcholinesterase AChE inhibitors by combining MD simulation and docking studies in structure based QSAR model Inhibitors were docked into the enzyme and their interactions with AChE were used as interpretable descriptors in structure based QSAR model In another study the interaction of amodiaquine AQ with human serum albumin HSA was studied by using molecular docking and MD simulation methods The distance between the AQ and the Trp214 was 4 6 that explain the fluorescence quenching of HSA emission in the presence of AQ In next study homology modeling and MD simulation in a hydrated lipid bilayer were used to build the 3D structure of P glycoprotein P gp P gp inhibitors were docked into the P gp and CYP3A4 and results indicated the inhibitors with lowest hydrophobic and electrostatic interaction with CYP3A4 would prefer as selective P gp inhibitors In the last study the identification of novel inhibitors of human semicarbazide sensitive amine oxidase vascular adhesion protein 1 SSAO VAP 1 and AChE using a fragment based approach were describe The combination of active fragments led to the design of novel compounds with inhibitory activity against SSAO VAP 1 and AChE Key words Structure based QSAR Homology Modeling Docking Molecular dynamics simulation
استاد راهنما :
تقي خياميان
استاد مشاور :
محمد سراجي، محمدتقي جعفري
استاد داور :
علي اصغر انصافي، بهزاد رضايي، محمدحسين فاطمي، حميد عبدالهي
