In silico Repurposing of Drugs for pan-HDAC and pan-SIRT Inhibitors: Consensus Structure-based Virtual Screening and Pharmacophore Modeling Investigations

Creative Commons License

SARI S., AVCI A., Aslan E.

TURKISH JOURNAL OF PHARMACEUTICAL SCIENCES, vol.18, no.6, pp.730-737, 2021 (ESCI) identifier identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 18 Issue: 6
  • Publication Date: 2021
  • Doi Number: 10.4274/tjps.galenos.2021.25564
  • Journal Name: TURKISH JOURNAL OF PHARMACEUTICAL SCIENCES
  • Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus, Academic Search Premier, EMBASE, International Pharmaceutical Abstracts, TR DİZİN (ULAKBİM)
  • Page Numbers: pp.730-737
  • Keywords: Drug repurposing, HDAC, sirtuin, consensus scoring, virtual screening, pharmacophore modeling, ACCURATE DOCKING, PROTEIN, GLIDE, SAFETY
  • Hacettepe University Affiliated: Yes

Abstract

Objectives: Drug repurposing is a highly popular approach to find new indications for drugs, which greatly reduces time and costs for drug design and discovery. Non-selective inhibitors of histone deacetylase (HDAC) isoforms including sirtuins (SIRTs) are effective against conditions like cancer. In this study, we used molecular docking to screen Food and Drug Administration (FDA)-approved drugs to identify a number of drugs with a potential to be repurposed for pan-HDAC and pan-SIRT inhibitor activity.