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Virtual Screening and Molecular Modeling Studies Applied to Discover Novel Sirtuin Modulators and Cholinesterase Inhibitors : [kumulative Dissertation]

Zayan Alhalabi

出版	Martin-Luther-Universität Halle-Wittenberg, 2020
URL	http://books.google.com.hk/books?id=wgiIzgEACAAJ&hl=&source=gbs_api

註釋

The current thesis focuses on the application of computer-aided drug design methods in the context of discovering new enzyme inhibitors and rationalizing the interactions with their target proteins. Two classes of vital protein targets, sirtuins and cholinesterases, were studied in this work. In order to discover novel inhibitors and to support the chemical optimization of compounds for these challenging protein targets, computer-aided drug design methods have been applied. The computational methods used in this work comprise homology modeling, docking, molecular dynamics simulations, virtual screening, and protein-ligand interactions analysis. The combination of information from computational studies with synthetic chemistry as well as enzymatic testing aided the discovery of novel inhibitors of some of the seven sirtuin isoforms.