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Modeling and Analysis of Ligand Docking to Norovirus Capsid Protein for the Computer-Aided Drug Design

CHHABRA, MONICA
http://rave.ohiolink.edu/etdc/view?acc_num=ucin1209001634

Abstract Details

2008, MS, University of Cincinnati, Engineering : Computer Science.
Noroviruses have been recognized as the most important cause of non-bacterial epidemic acute gastroenteritis, affecting individuals of all ages. With the identification of trisaccharides' binding site(s) for norovirus (both VA387 and Norwalk virus strains), the door has turned open to find biologically active chemicals with better or equal binding affinity compared to trisaccharides. In this thesis as a first objective, trisaccharides binding site(s) on noroviruses were identified via computational docking and validated with experiments results. In addition to experimentally identified and computationally predicted binding site, a second stable binding site for Norwalk virus was also computationally predicted. Completion of the first goal paved the way for the second and most important aim of the research, which was to computationally identify lead candidates from a library of two million drug-like compounds that bind to the viral receptor pocket identified earlier, thus inhibiting the binding of host histo-blood group antigens (HBGA). Delivering on the second objective, a selection of 255 potential drug-like compounds were obtained successfully. Finally, an approach to score and cluster chemicals based on binding energy and binding similarity (specificity) to trisaccharides was developed and successfully implemented.
Yizong Cheng, PhD (Committee Chair)
Jarek Meller, PhD (Committee Chair)
Ali Minai, PhD (Committee Chair)
157 p.
Bioinformatics; Biomedical Research; Computer Science; Molecules; Virology
norovirus; docking; norwalk virus; va387; nlv; virtual high throughput screening; computer aided drug design; antiviral drug; drug design; gastroenteritis; cadd

Recommended Citations

Citations

  • CHHABRA, M. (2008). Modeling and Analysis of Ligand Docking to Norovirus Capsid Protein for the Computer-Aided Drug Design [Master's thesis, University of Cincinnati]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1209001634

    APA Style (7th edition)

  • CHHABRA, MONICA. Modeling and Analysis of Ligand Docking to Norovirus Capsid Protein for the Computer-Aided Drug Design. 2008. University of Cincinnati, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=ucin1209001634.

    MLA Style (8th edition)

  • CHHABRA, MONICA. "Modeling and Analysis of Ligand Docking to Norovirus Capsid Protein for the Computer-Aided Drug Design." Master's thesis, University of Cincinnati, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1209001634

    Chicago Manual of Style (17th edition)

ucin1209001634
642
© 2008, all rights reserved.
This open access ETD is published by University of Cincinnati and OhioLINK.