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

Berin Karaman Mayack; Muhammed Moyasar Alayoubi

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

Abstract

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.

Keywords

References

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Details

Primary Language

English

Subjects

Basic Pharmacology

Journal Section

Research Article

Authors

Berin Karaman Mayack ^*
Türkiye

Muhammed Moyasar Alayoubi This is me
0000-0002-3857-8604
Türkiye

Publication Date

June 28, 2025

Submission Date

April 12, 2023

Acceptance Date

June 3, 2023

Published in Issue

Year 2023 Volume: 27 Number: 4

IZ

https://izlik.org/JA56GD98RC

Cite

RIS / Bibtex

APA

Karaman Mayack, B., & Alayoubi, M. M. (2025). Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors. Journal of Research in Pharmacy, 27(4), 1366-1379. https://izlik.org/JA56GD98RC

AMA

1.Karaman Mayack B, Alayoubi MM. Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors. J. Res. Pharm. 2025;27(4):1366-1379. https://izlik.org/JA56GD98RC

Chicago

Karaman Mayack, Berin, and Muhammed Moyasar Alayoubi. 2025. “Pharmacophore-Based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors”. Journal of Research in Pharmacy 27 (4): 1366-79. https://izlik.org/JA56GD98RC.

EndNote

Karaman Mayack B, Alayoubi MM (July 1, 2025) Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors. Journal of Research in Pharmacy 27 4 1366–1379.

IEEE

[1]B. Karaman Mayack and M. M. Alayoubi, “Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors”, J. Res. Pharm., vol. 27, no. 4, pp. 1366–1379, July 2025, [Online]. Available: https://izlik.org/JA56GD98RC

ISNAD

Karaman Mayack, Berin - Alayoubi, Muhammed Moyasar. “Pharmacophore-Based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors”. Journal of Research in Pharmacy 27/4 (July 1, 2025): 1366-1379. https://izlik.org/JA56GD98RC.

JAMA

1.Karaman Mayack B, Alayoubi MM. Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors. J. Res. Pharm. 2025;27:1366–1379.

MLA

Karaman Mayack, Berin, and Muhammed Moyasar Alayoubi. “Pharmacophore-Based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors”. Journal of Research in Pharmacy, vol. 27, no. 4, July 2025, pp. 1366-79, https://izlik.org/JA56GD98RC.

Vancouver

1.Berin Karaman Mayack, Muhammed Moyasar Alayoubi. Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors. J. Res. Pharm. [Internet]. 2025 Jul. 1;27(4):1366-79. Available from: https://izlik.org/JA56GD98RC