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Hit Identification and Functional Validation of Novel Dual Inhibitors of HDAC8 and Tubulin Identified by Combining Docking and Molecular Dynamics Simulations

Articolo
Data di Pubblicazione:
2024
Abstract:
Chromatin organization, which is under the control of histone deacetylases (HDACs), is frequently deregulated in cancer cells. Amongst HDACs, HDAC8 plays an oncogenic role in different neoplasias by acting on both histone and non-histone substrates. Promising anti-cancer strategies have exploited dual-targeting drugs that inhibit both HDAC8 and tubulin. These drugs have shown the potential to enhance the outcome of anti-cancer treatments by simultaneously targeting multiple pathways critical to disease onset and progression. In this study, a structure-based virtual screening (SBVS) of 96403 natural compounds was performed towards the four Class I HDAC isoforms and tubulin. Using molecular docking and molecular dynamics simulations (MDs), we identified two molecules that could selectively interact with HDAC8 and tubulin. CNP0112925 (arundinin), bearing a polyphenolic structure, was confirmed to inhibit HDAC8 activity and tubulin organization, affecting breast cancer cell viability and triggering mitochondrial superoxide production and apoptosis.
Tipologia CRIS:
03A-Articolo su Rivista
Keywords:
HDAC8; docking; epigenetics; molecular dynamics; multi-targets; tubulin; virtual screening
Elenco autori:
Curcio, Antonio; Rocca, Roberta; Chiera, Federica; Gallo Cantafio, Maria Eugenia; Valentino, Ilenia; Ganino, Ludovica; Murfone, Pierpaolo; De Simone, Angela; Di Napoli, Giulia; Alcaro, Stefano; Amodio, Nicola; Artese, Anna
Autori di Ateneo:
DE SIMONE Angela
Link alla scheda completa:
https://iris.unito.it/handle/2318/2033692
Pubblicato in:
ANTIOXIDANTS
Journal
  • Aree Di Ricerca

Aree Di Ricerca

Settori (5)


PE5_18 - Medicinal chemistry - (2024)

MEDICINA, SALUTE e BENESSERE - Chimica e Salute

PIANETA TERRA, AMBIENTE, CLIMA, ENERGIA e SOSTENIBILITA' - Chimica e Ambiente

SCIENZE DELLA VITA e FARMACOLOGIA - Chimica Analitica e Farmaceutica

SCIENZE MATEMATICHE, CHIMICHE, FISICHE - Materiali Avanzati
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