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Title: Computational Studies to identify potential drug for Alzheimer s Disease
Researcher: Krishnan Namboori. P. K.
Guide(s): Deepa Gopakumar
Keywords: Engineering and Technology,Computer Science,Computer Science Software Engineering
University: Amrita Vishwa Vidyapeetham (University)
Completed Date: July 2010
Abstract: Alzheimer s disease (AD), a major cause of dementia, has been identified as newlinea protein misfolding disease (proteopathy), resulted by accumulation of abnormally newlinefolded A-beta (amyloid beta peptide) and tau proteins in the brain in the forms of newlineamyloid plaques and tangles. newlineThe vast majority of drugs work by inhibiting the action of the target, which newlinemay be proteins, DNA or RNA, by binding to the active site and thus preventing newlinethe native substrate from entering the site. The nature of ligand to be identified newlinedefinitely depends up on the nature of the targets. newlineComputer aided drug design uses the principles of computational chemistry newlineand pharmacoinformatics to discover, enhance, or study drugs and related newlinebiologically active molecules. The method considers all the aspects of drug newlinedevelopment, like ADMET, pharmacokinetic details, molecular properties etc. newlinebefore a molecule is declared as a potential drug for the disease. newlineAD protein molecules have been subjected to structural analysis, sequence newlineanalysis, modeling and simulation studies, and electrostatic analysis. Most of the newlineprotein molecules are found to be structurally and thermodynamically stable newlinekeeping a common motif of ILVDTGSSNFAV . Most of the protein molecules newlineare in the membrane region with the exception of 1SO8 and 1U7T which are newlinepresent in the mitochondria and are reported to be functioning in mitochondrial newlinetRNA maturation. The protein molecules are identified as hydrophilic necessitating newlinepolar or hydrophilic ligands to be identified. Protein molecules with substantially newlinehigh half life period such as 1AAP are mainly responsible for the deposition. newlineStrong intramolecular attraction is expected for these molecules. On analyzing the newlineelectrostatic behavior, it has been observed that, all the protein molecules are newlinekeeping high electrostatic energy, relative folding energy and total energy... newline
Pagination: XXII, 177
Appears in Departments:Center for Computational Engineering and Networking (CEN)

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02_dedicated.pdf26.92 kBAdobe PDFView/Open
03_certificate.pdf81.33 kBAdobe PDFView/Open
04_declaration.pdf6.92 kBAdobe PDFView/Open
05_acknowledgement.pdf64.74 kBAdobe PDFView/Open
06_abstract.pdf60.85 kBAdobe PDFView/Open
07_contents.pdf61.75 kBAdobe PDFView/Open
08_list of figures.pdf57 kBAdobe PDFView/Open
09_list of tables.pdf57.24 kBAdobe PDFView/Open
10_abbreviations.pdf71.67 kBAdobe PDFView/Open
11_chapter 1.pdf282.67 kBAdobe PDFView/Open
12_chapter 2.pdf225.88 kBAdobe PDFView/Open
13_chapter 3.pdf139.07 kBAdobe PDFView/Open
14_chapter 4.pdf471.26 kBAdobe PDFView/Open
15_chapter 5.pdf56.17 kBAdobe PDFView/Open
16_chapter 6.pdf138.9 kBAdobe PDFView/Open
17_chapter 7.pdf132.81 kBAdobe PDFView/Open
18_chapter 8.pdf331.31 kBAdobe PDFView/Open
19_chapter 9.pdf303.18 kBAdobe PDFView/Open
20_chapter 10.pdf51.04 kBAdobe PDFView/Open
21_references.pdf190.52 kBAdobe PDFView/Open
22_publications.pdf62.5 kBAdobe PDFView/Open

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