Author(s)

Doh Soro¹, Lynda Ekou¹, Bafétigué Ouattara², Mamadou Guy-Richard Kone^1*, Tchirioua Ekou¹, Nahossé Ziao¹

¹Laboratoire de Thermodynamique et de Physico-Chimie du Milieu, UFR SFA, Université Nangui Abrogoua, Abidjan, Côte-d’Ivoire.
²Laboratoire de Physique Fondamentale et Appliquée, Université Nangui Abrogoua, Côte d’Ivoire.

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 < 0.0001. Electronic affinity is the priority descriptor in predicting the activity of HDAC7 inhibitors in this study. The results obtained suggest that the descriptors derived from the DFT could be useful to predict the activity of histone deacetylase 7 inhibitors. These models were evaluated according to the criteria of Tropsha et al.

Hydroxamic Acids, Histones Deacetylases, DFT, Histones Deacetylases Inhibitors, QSAR

Soro, D. , Ekou, L. , Ouattara, B. , Kone, M. , Ekou, T. and Ziao, N. (2019) DFT Study, Linear and Nonlinear Multiple Regression in the Prediction of HDAC7 Inhibitory Activities on a Series of Hydroxamic Acids. Computational Molecular Bioscience, 9, 63-80. doi: 10.4236/cmb.2019.93006.