Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors

MAYACK, Berin KARAMAN; ALAYOUBI, Muhammed Moyasar

doi:10.29228/jrp.424

Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors

Berin KARAMAN MAYACK, (University of California, School of Medicine, Department of Pharmacology, Davis, Davis, United States)

Muhammed Moyasar ALAYOUBI (Sabancı Üniversitesi, Mühendislik ve Doğa Bilimleri Fakültesi, İstanbul, Türkiye)

Journal of research in pharmacy (online)

7 0

Yıl: 2023 Cilt: 27 Sayı: 4 Sayfa Aralığı: 1366 - 1379 Metin Dili: İngilizce DOI: 10.29228/jrp.424 İndeks Tarihi: 28-07-2023

Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors

Öz:

The Class III histone deacetylases protein Sirt2 has been implicated in the pathogenesis of several agerelated 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.

Anahtar Kelime:

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık

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APA	MAYACK B, ALAYOUBI M (2023). Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors. , 1366 - 1379. 10.29228/jrp.424
Chicago	MAYACK Berin KARAMAN,ALAYOUBI Muhammed Moyasar Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors. (2023): 1366 - 1379. 10.29228/jrp.424
MLA	MAYACK Berin KARAMAN,ALAYOUBI Muhammed Moyasar Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors. , 2023, ss.1366 - 1379. 10.29228/jrp.424
AMA	MAYACK B,ALAYOUBI M Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors. . 2023; 1366 - 1379. 10.29228/jrp.424
Vancouver	MAYACK B,ALAYOUBI M Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors. . 2023; 1366 - 1379. 10.29228/jrp.424
IEEE	MAYACK B,ALAYOUBI M "Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors." , ss.1366 - 1379, 2023. 10.29228/jrp.424
ISNAD	MAYACK, Berin KARAMAN - ALAYOUBI, Muhammed Moyasar. "Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors". (2023), 1366-1379. https://doi.org/10.29228/jrp.424

APA	MAYACK B, ALAYOUBI M (2023). Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors. Journal of research in pharmacy (online), 27(4), 1366 - 1379. 10.29228/jrp.424
Chicago	MAYACK Berin KARAMAN,ALAYOUBI Muhammed Moyasar Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors. Journal of research in pharmacy (online) 27, no.4 (2023): 1366 - 1379. 10.29228/jrp.424
MLA	MAYACK Berin KARAMAN,ALAYOUBI Muhammed Moyasar Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors. Journal of research in pharmacy (online), vol.27, no.4, 2023, ss.1366 - 1379. 10.29228/jrp.424
AMA	MAYACK B,ALAYOUBI M Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors. Journal of research in pharmacy (online). 2023; 27(4): 1366 - 1379. 10.29228/jrp.424
Vancouver	MAYACK B,ALAYOUBI M Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors. Journal of research in pharmacy (online). 2023; 27(4): 1366 - 1379. 10.29228/jrp.424
IEEE	MAYACK B,ALAYOUBI M "Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors." Journal of research in pharmacy (online), 27, ss.1366 - 1379, 2023. 10.29228/jrp.424
ISNAD	MAYACK, Berin KARAMAN - ALAYOUBI, Muhammed Moyasar. "Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors". Journal of research in pharmacy (online) 27/4 (2023), 1366-1379. https://doi.org/10.29228/jrp.424