Pharmacophore-based virtual screening: identification of selective sirtuin 2 inhibitors

Karaman Mayack, Berin and Al Ayoubi, Muhammed Moyasar (2023) Pharmacophore-based virtual screening: identification of selective sirtuin 2 inhibitors. Journal of Research in Pharmacy, 27 (4). pp. 1366-1379. ISSN 2630-6344

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The Class III histone deacetylases protein Sirt2 has been implicated in the pathogenesis of several age-related diseases such as inflammation, cancer, and type II diabetes and is considered an attractive novel therapeutic target. High-quality small-molecule inhibitors of Sirt2 are vital as chemical probes for target validation and potential starting points for new therapeutics. We applied an iterative virtual screening campaign including structure-based pharmacophore generation, ensemble docking, and protein-ligand interaction fingerprint analysis, to identify potential Sirt2 inhibitors from commercially available chemical libraries. Several hit molecules were determined to make exceptional interactions both with the catalytic (C) pocket and selective extended C pocket (EXC) pocket at the same time which indicated that these compounds represent promising lead structures for the development of selective and potent Sirt2 inhibitors.
Item Type: Article
Uncontrolled Keywords: drug discovery; molecular docking; pharmacophore; Sirt2; virtual screening
Divisions: Faculty of Engineering and Natural Sciences
Depositing User: Muhammed Moyasar Al Ayoubi
Date Deposited: 07 Aug 2023 23:34
Last Modified: 07 Aug 2023 23:34

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