QSAR studies on the human sirtuin 2 inhibition by non-covalent 7,5,2-anilinobenzamide derivatives

Glaucio Monteiro Ferreira, Juliana Gallottini De Magalhães, Vinícius Gonçalves Maltarollo, Thales Kronenberger, Arasu Ganesan, Flávio Da Silva Emery, Gustavo Henrique Goulart Trossini

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Sirtuin 2 is a key enzyme in gene expression regulation that is often associated with tumor proliferation control and therefore is a relevant anticancer drug target. Anilinobenzamide derivatives have been discussed as selective sirtuin 2 inhibitors and can be developed further. In the present study, hologram and three-dimensional quantitative structure–activity relationship (HQSAR and 3D-QSAR) analyses were employed for determining structural contributions of a compound series containing human sirtuin-2-selective inhibitors that were then correlated with structural data from the literature. The final QSAR models were robust and predictive according to statistical validation (q2 and r2pred values higher than 0.85 and 0.75, respectively) and could be employed further to generate fragment contribution and contour maps. 3D-QSAR models together with information about the chemical properties of sirtuin 2 inhibitors can be useful for designing novel bioactive ligands.
Original languageEnglish
Pages (from-to)354-363
Number of pages10
JournalJournal of Biomolecular Structure and Dynamics
Volume38
Issue number2
Early online date21 Feb 2019
DOIs
Publication statusPublished - 22 Jan 2020

Keywords

  • Anilinobenzamide
  • COACTIVATOR
  • CoMFA
  • CoMSIA
  • DESIGN
  • DISCOVERY
  • DOCKING
  • GLUCONEOGENESIS
  • HQSAR
  • LIGAND
  • MODELS
  • POTENT
  • PROTEIN
  • VALIDATION
  • epigenetic
  • sirtuin

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