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 i...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 . 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.展开更多
The fabrication of a fully bio-sourced adsorbent of Cd(Ⅱ)by covalent immobilization of quinine on cellulose paper is described.The double bond of commercially available quinine was converted to a terminal alkyne func...The fabrication of a fully bio-sourced adsorbent of Cd(Ⅱ)by covalent immobilization of quinine on cellulose paper is described.The double bond of commercially available quinine was converted to a terminal alkyne function which was reacted with cellulose paper,chemically modified with azide functions,through a 1,3-dipolar cycloaddition,leading to Cell-Quin.The adsorption efficiency of Cell-Quin was investigated to determine the optimal pH,contact time and dose of adsorbent,ultimately leading to high levels of removal.The mechanism of adsorption of Cell-Quin was deeply rationalized through kinetic experiments and isotherm modeling.We also showed that Cell-Quin could adsorb other heavy metals such as Cu(Ⅱ),Pb(Ⅱ),Ni(Ⅱ)and Zn(Ⅱ).展开更多
文摘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 . 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.
基金the University of Nantes and the“Centre National de la Recherche Scientifique”(CNRS)for the financial supportthe“Ministère de l’Enseignement Supérieur et de la Recherche Scientifique de Cote d’Ivoire”for a grant
文摘The fabrication of a fully bio-sourced adsorbent of Cd(Ⅱ)by covalent immobilization of quinine on cellulose paper is described.The double bond of commercially available quinine was converted to a terminal alkyne function which was reacted with cellulose paper,chemically modified with azide functions,through a 1,3-dipolar cycloaddition,leading to Cell-Quin.The adsorption efficiency of Cell-Quin was investigated to determine the optimal pH,contact time and dose of adsorbent,ultimately leading to high levels of removal.The mechanism of adsorption of Cell-Quin was deeply rationalized through kinetic experiments and isotherm modeling.We also showed that Cell-Quin could adsorb other heavy metals such as Cu(Ⅱ),Pb(Ⅱ),Ni(Ⅱ)and Zn(Ⅱ).
