8582

7963

كارشناسي ارشد

شيمي آلي

اصفهان: دانشگاه صنعتي اصفهان، دانشكده شيمي

1392

ده،110ص.: مصور،جدول،نمودار

ص.ع.به فارسي و انگليسي

عبدالرضا حاجي پور

حسين فرخ پور

11/12/92

عليرضا نجفي چرمهيني، حسين توكل

شيمي

ID7963

به فارسي و انگليسي: قابل رويت در نسخه ديجيتالي

Abstract Drug discovery includes essential steps of design or identification synthesis or extraction and at last trial in alive cells and creatures The first two steps are generally performed by chemists and biochemists and physicians take responsibility of the third step With the aim of entering the first two fields in the first project a novel lewis acidic ionic liquid catalyst 1 butyl 3 methyl imidazolium zirconyl chloride was synthesized and successfully applied in the synthesis of pharmaceutically important 3 4 dihydropyrimidine 2 1H ones through Biginelli reaction The second project uses one of 3 4 dihydropyrimidine 2 1H one derivatives Monastrol which is a Kinesin Eg5 inhibitor and a chemotherapic drug candidate for molecular docking studies on this protein The results of these studies were used to perform structure based drug design and propose a couple of novel inhibitors for Kinesin Eg5 which have lower binding free energies in comparison with Monastrol The third project considers the natural Propolis as a rich resource of pharmaceutically important natural products for virtual screening The target protein for virtual screening of these molecules through molecular docking was the toll like receptor which plays an important role in human immune system and its ligands such as imiquimod are drugs for treating skin cancer As a good result Pinobanksin 3 E caffeate was discovered and proposed as a candidate drug for treating skin cancer The fourth project focuses on one of the most importan known mechanisms of cancer Hedgehog signalling pathway Smoothened cell receptor SMO is a key member of this signalling pathway which its antagonists stop tumor cells from more proliferation More than 700 proposed SMO antagonists from several references were used for virtual screening on SMO protein structure and fifteen of them with least binding energies were chosen and docked on the protein with Autodock Vina Autodock 4 2 and ArgusLab Finally a number of these selected ligands were interacted to the SMO protein with more accurate QM MM method The QM MM calculation results were different from molecular docking results by and some Keywords drug design drug discovery 1 butyl 3 methyl imidazolium zirconyl chloride 3 4 dihydropyrimidine 2 1H one cancer monastrol propolis TLR7 Hedgehog signalling pathway

عبدالرضا حاجي پور

حسين فرخ پور

عليرضا نجفي چرمهيني، حسين توكل