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- W4383552610 endingPage "968" @default.
- W4383552610 startingPage "968" @default.
- W4383552610 abstract "Histone deacetylases (HDAC) represent promising epigenetic targets for several diseases including different cancer types. The HDAC inhibitors approved to date are pan-HDAC inhibitors and most show a poor selectivity profile, side effects, and in particular hydroxamic-acid-based inhibitors lack good pharmacokinetic profiles. Therefore, the development of isoform-selective non-hydroxamic acid HDAC inhibitors is a highly regarded field in medicinal chemistry. In this study, we analyzed different ligand-based and structure-based drug design techniques to predict the binding mode and inhibitory activity of recently developed alkylhydrazide HDAC inhibitors. Alkylhydrazides have recently attracted more attention as they have shown promising effects in various cancer cell lines. In this work, pharmacophore models and atom-based quantitative structure-activity relationship (QSAR) models were generated and evaluated. The binding mode of the studied compounds was determined using molecular docking as well as molecular dynamics simulations and compared with known crystal structures. Calculated free energies of binding were also considered to generate QSAR models. The created models show a good explanation of in vitro data and were used to develop novel HDAC3 inhibitors." @default.
- W4383552610 created "2023-07-08" @default.
- W4383552610 creator A5006051650 @default.
- W4383552610 creator A5019075647 @default.
- W4383552610 creator A5051608302 @default.
- W4383552610 creator A5055328126 @default.
- W4383552610 creator A5059281644 @default.
- W4383552610 creator A5079345989 @default.
- W4383552610 creator A5080402422 @default.
- W4383552610 creator A5089212888 @default.
- W4383552610 date "2023-07-06" @default.
- W4383552610 modified "2023-10-05" @default.
- W4383552610 title "Application of Ligand- and Structure-Based Prediction Models for the Design of Alkylhydrazide-Based HDAC3 Inhibitors as Novel Anti-Cancer Compounds" @default.
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