DFT Study, Linear and Nonlinear Multiple Regression in the Prediction of HDAC7 Inhibitory Activities on a Series of Hydroxamic Acids
Open Access
- 1 January 2019
- journal article
- research article
- Published by Scientific Research Publishing, Inc. in Computational Molecular Bioscience
- Vol. 09 (03), 63-80
- https://doi.org/10.4236/cmb.2019.93006
Abstract
In this work, we conducted a QSAR study on 18 molecules using descriptors from the Density Functional Theory (DFT) in order to predict the inhibitory activity of hydroxamic acids on histone deacetylase 7. This study is performed using the principal component analysis (PCA) method, the Ascendant Hierarchical Classification (AHC), the linear multiple regression method (LMR) and the nonlinear multiple regression (NLMR). DFT calculations were performed to obtain information on the structure and information on the properties on a series of hydroxamic acids compounds studied. Multivariate statistical analysis yielded two quantitative models (model MLR and model MNLR) with the quantum descriptors: electronic affinity (AE), vibration frequency of the OH bond (ν(OH)) and that of the NH bond (ν(NH)). The LMR model gives statistically significant results and shows a good predictability R2 = 0.9659, S = 0.488, F = 85 and p-value et al.Keywords
This publication has 32 references indexed in Scilit:
- Comparison of Different Approaches to Define the Applicability Domain of QSAR ModelsMolecules, 2012
- Rationale for Possible Targeting of Histone Deacetylase Signaling in Cancer Diseases with a Special Reference to Pancreatic CancerJournal of Biomedicine and Biotechnology, 2010
- The many roles of histone deacetylases in development and physiology: implications for disease and therapyNature Reviews Genetics, 2009
- High Histone Deacetylase 7 (HDAC7) Expression Is Significantly Associated with Adenocarcinomas of the PancreasAnnals of Surgical Oncology, 2008
- Probing the elusive catalytic activity of vertebrate class IIa histone deacetylasesBioorganic & Medicinal Chemistry Letters, 2008
- Histone Deacetylase 7 Maintains Vascular Integrity by Repressing Matrix Metalloproteinase 10Cell, 2006
- Histone Deacetylase 4 Controls Chondrocyte Hypertrophy during SkeletogenesisCell, 2004
- The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR ModelsQSAR & Combinatorial Science, 2003
- Molecular Topographic IndicesJournal of Chemical Information and Computer Sciences, 1995
- The performance of a family of density functional methodsThe Journal of Chemical Physics, 1993