Author ORCID Identifier
Date Available
10-8-2023
Year of Publication
2021
Document Type
Master's Thesis
Degree Name
Master of Science (MS)
College
Arts and Sciences
Department/School/Program
Chemistry
Advisor
Dr. Edith Caroline Glazer
Abstract
Modern-day medicinal chemistry has provided researchers with a wide variety of tools to not only gather greater insight from their data, but also to generate data in new ways. One such tool is the construction of computational protein models from crystallographic datasets, and their subsequent use to understand the structure-activity relationships of protein-ligand complexes. These models can be utilized for their predictive power to inform the synthesis of, and improvement of, lead compounds. It is the goal of this work to employ such models to the CYP450 enzyme system such that potent and selective inhibitors can be designed, evaluated biologically, and understood through the lens of protein-ligand structure-activity relationships.
Digital Object Identifier (DOI)
https://doi.org/10.13023/etd.2021.387
Funding Information
This study was supported by the National Institutes of Health Grant no. 3R01GM138882-02S1 in 2021.
Recommended Citation
Fenton, Alexander D., "COMPUTATIONAL INSIGHTS ON MEDICINAL CHEMISTRY TARGETING CYP450s" (2021). Theses and Dissertations--Chemistry. 150.
https://uknowledge.uky.edu/chemistry_etds/150
Tutorialized discussion of typical MD results and their interpretation.
