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

Journal of Biomolecular Structure & Dynamics
Glaucio Monteiro FerreiraGustavo H G Trossini

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. Communicated by Ramaswamy H. Sarma.

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Citations

Jun 15, 2021·Journal of Biomolecular Structure & Dynamics·Philipe de Oliveira FernandesVinícius Gonçalves Maltarollo
Jul 25, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Sheila C AraujoKathia M Honorio

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Methods Mentioned

BETA
acetylation

Software Mentioned

Infometrix
PaDel
Protein Preparation Wizard
SYBYL
HQSAR
CoMFA
CoMSIA
PyMOL
Maestro
ChemScore

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