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

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SARI S., AVCI A., Aslan E.

TURKISH JOURNAL OF PHARMACEUTICAL SCIENCES, cilt.18, sa.6, ss.730-737, 2021 (ESCI) identifier identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 18 Sayı: 6
  • Basım Tarihi: 2021
  • Doi Numarası: 10.4274/tjps.galenos.2021.25564
  • Dergi Adı: TURKISH JOURNAL OF PHARMACEUTICAL SCIENCES
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus, Academic Search Premier, EMBASE, International Pharmaceutical Abstracts, TR DİZİN (ULAKBİM)
  • Sayfa Sayıları: ss.730-737
  • Anahtar Kelimeler: Drug repurposing, HDAC, sirtuin, consensus scoring, virtual screening, pharmacophore modeling, ACCURATE DOCKING, PROTEIN, GLIDE, SAFETY
  • Hacettepe Üniversitesi Adresli: Evet

Özet

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.