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dc.description.abstractThe present thesis titled Computational Studies and Design of Novel Molecules as Potential Glycogen Synthase Kinase Inhibitors is divided into 7 chapters as described in brief. newlineChapter 1 describes the disease condition associated with the over expression of GSK-3and#946; enzyme, its structure, various strategies implemented for designing selective GSK-3and#946; inhibitors and clinical status of GSK-3and#946; inhibitors. newlineChapter 2 outlines the aim and objectives of the present work. The aim of the work is to identify new chemical moieties as GSK-3and#946; inhibitors by rational drug design based on in-silico fragment-based and docking approach as well as to identify novel inhibitors via virtual screening of chemical databases. newlineChapter 3 covers detailed literature review of various class of compounds available as GSK-3and#946; inhibitors. They are further classified based on their mode of inhibition as non-ATP competitive, substrate competitive and ATP-competitive GSK-3and#946; inhibitors. A review on patent literature is also covered. newlineChapter 4 describes prediction of binding sites and druggability assessment of GSK-3and#946; by SiteMap software tool. The ligand-binding characteristics and druggability of each site of GSK-3and#946; was assessed with SiteScore (SScore) and Druggability score (Dscore) respectively. Eight sites were identified on the surface of GSK-3and#946;. The ATP-binding site (pocket 1) and allosteric site (pocket 7) were predicted as top scoring sites of GSK-3and#946;. Application of combined in-silico fragment-based and molecular docking approach yielded the design of new chemical series of allosteric pocket 7 targeted N1,3-disubstituted imidazolidin-2-one derivatives. These hits displayed strong H-bond and pi-stacking interactions with Ser236 and His173 residues. newlineApplication of virtual screening methodology based on structural features of Tideglusib; identified new heterocyclic compounds via shape-based similarity screening using ROCS followed by molecular docking, electrostatic similarity search using EON and pharmacophore feature-based searching
dc.titleComputational Studies And Design of Novel Molecules As Potential Glycogen Synthase Kinase Inhibitors
dc.creator.researcherChauhan Navneet
dc.subject.keywordClinical Pre Clinical and Health,Pharmacology and Toxicology,Pharmacology and Pharmacy
dc.contributor.guideGajjar Anuradha
dc.publisher.universityNirma University
dc.publisher.institutionInstitute of Pharmacy
Appears in Departments:Institute of Pharmacy

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01_title.pdfAttached File93.19 kBAdobe PDFView/Open
02_certificate.pdf56.76 kBAdobe PDFView/Open
06_contents.pdf309.62 kBAdobe PDFView/Open
07_list_of_tables.pdf183.8 kBAdobe PDFView/Open
08_list_of_figures.pdf220.73 kBAdobe PDFView/Open
10_chapter 1.pdf408.5 kBAdobe PDFView/Open
11_chapter 2.pdf142.1 kBAdobe PDFView/Open
12_chapter 3.pdf497.46 kBAdobe PDFView/Open
13_chapter 4.pdf2.06 MBAdobe PDFView/Open
14_chapter 5.pdf1.32 MBAdobe PDFView/Open
15_chapter 6.pdf647.51 kBAdobe PDFView/Open
16_chapter 7_summary.pdf196.79 kBAdobe PDFView/Open

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