Recent Advances in the Discovery of SIRT1/2 Inhibitors via Computational Methods: A Perspective

Sirtuins (SIRTs) are classified as class III histone deacetylases (HDACs), a family of enzymes that catalyze the removal of acetyl groups from the ε-N-acetyl lysine residues of histone proteins, thus counteracting the activity performed by histone acetyltransferares (HATs). Based on their involvemen...

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Published in:Pharmaceuticals (Basel, Switzerland) Switzerland), 2024-05, Vol.17 (5), p.601
Main Authors: Scarano, Naomi, Brullo, Chiara, Musumeci, Francesca, Millo, Enrico, Bruzzone, Santina, Schenone, Silvia, Cichero, Elena
Format: Article
Language:English
Subjects:
Analysis
Cell cycle
Disease
Enzyme inhibitors
Enzymes
Genomics
Histones
Identification and classification
inhibitor
Ligands
Medical research
Medicine, Experimental
Methods
Nervous system diseases
Neurodegeneration
Physiological aspects
Proteins
SIRT1
SIRT2
sirtuin
Structure
structure–activity relationship
Suramin sodium
Testing
virtual screening
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Summary:Sirtuins (SIRTs) are classified as class III histone deacetylases (HDACs), a family of enzymes that catalyze the removal of acetyl groups from the ε-N-acetyl lysine residues of histone proteins, thus counteracting the activity performed by histone acetyltransferares (HATs). Based on their involvement in different biological pathways, ranging from transcription to metabolism and genome stability, SIRT dysregulation was investigated in many diseases, such as cancer, neurodegenerative disorders, diabetes, and cardiovascular and autoimmune diseases. The elucidation of a consistent number of SIRT-ligand complexes helped to steer the identification of novel and more selective modulators. Due to the high diversity and quantity of the structural data thus far available, we reviewed some of the different ligands and structure-based methods that have recently been used to identify new promising SIRT1/2 modulators. The present review is structured into two sections: the first includes a comprehensive perspective of the successful computational approaches related to the discovery of SIRT1/2 inhibitors (SIRTIs); the second section deals with the most interesting SIRTIs that have recently appeared in the literature (from 2017). The data reported here are collected from different databases (SciFinder, Web of Science, Scopus, Google Scholar, and PubMed) using "SIRT", "sirtuin", and "sirtuin inhibitors" as keywords.
ISSN:1424-8247
1424-8247
DOI:10.3390/ph17050601