The present pharmacochemical and modelling work focused on a benzimidazolyl-chalcone series. These previously synthesized compounds were evaluated in vitro for their anticancer activities against a panel of seven huma...The present pharmacochemical and modelling work focused on a benzimidazolyl-chalcone series. These previously synthesized compounds were evaluated in vitro for their anticancer activities against a panel of seven human cancer cell lines and normal fibroblasts. Among the new benzimidazole-supported chalcones, nine (9) compounds (compounds<strong> 1 - 4, 6 - 8 </strong>and compounds <strong>10</strong> and <strong>11</strong>) showed promising anticancer activities with IC<sub>50</sub>s ranging from 0.83 to 2.58 μM. Compounds <strong>2 </strong>and <strong>6</strong> with IC<sub>50</sub>s of 0.83 and 0.86 μM, respectively, were shown to be potent inhibitors of HCT-116 colon cancer cell proliferation. It was therefore necessary, for a development of this new series of chalcones, to establish through a QSAR study, their quantum descriptors according to the DFT calculation method and following the B3LYP/6-31+G (d,p) theory. These descriptive and predictive studies focused on the colon HCT 116 cell line which was found to be more sensitive to the anticancer action of our benzimidazolyl-retrochalcones. QSAR study showed that the electronic energy (E<sub>elec</sub>), lipophilicity (log<em>P</em>), chemical softness (<em>S</em>) and chemical hardness (<em>η</em>) of benzimidazolyl-retrochalcones play an important role in inhibiting cancer cell proliferation.展开更多
The determination of the chemical composition of cocoa butter and the isotopic contents of the carbons (C-2, C-1 and C-3) of the glycerol contained in the cocoa butter were measured by the NMR-<sup>13</sup>...The determination of the chemical composition of cocoa butter and the isotopic contents of the carbons (C-2, C-1 and C-3) of the glycerol contained in the cocoa butter were measured by the NMR-<sup>13</sup>C from the INEPT sequence. This technique has already been applied to triglycerides of animal origin. Thus, cocoa butter is made up of nearly 66% saturated fatty acid composed mainly of stearic acid and palmitic acid. Monounsaturated fatty acids represented by oleic acid have an average content of 31% and polyunsaturated fatty acids represent less than 4%. Likewise, the isotopic contents of the glycerol of the triglycerides of cocoa butter in <sup>13</sup>C of the carbons C-2, C-1 and C-3 were measured directly and values vary from -11‰ to -19‰ for the C-2 and from -39‰ to -41‰ for all C-1 and C-3 because of the symmetry of glycerol.展开更多
The aim of this work is to characterize the geographical origin of cocoa beans and coffee beans. This study aims to contribute to the traceability of raw materials in order to fight against falsification. For this pur...The aim of this work is to characterize the geographical origin of cocoa beans and coffee beans. This study aims to contribute to the traceability of raw materials in order to fight against falsification. For this purpose, we based our work on the measurement of isotope ratios in <sup>13</sup>C, <sup>15</sup>N and <sup>18</sup>O. The multi-element isotope ratios have been evaluated as a means to distinguish fermented cocoa beans of different geographic and varietal origins. The isotopic ratios of <sup>13</sup>C, <sup>15</sup>N and <sup>18</sup>O were measured in theobromine obtained from samples of fermented cocoa beans. Twenty-two (22) samples of different geographical origins covering the four mainland cocoa producing areas were analyzed on the one hand and on the other hand, 16 caffeine samples from various origins were also analyzed. The treatment of the values resulting from these isotopic analyzes by statistical methods, namely the principal component analysis (PCA) makes it possible to visualize the discriminations between the different origins. The most discriminating variables identified as responsible for the geographic and varietal differences were the <i>δ</i><sup>15</sup>N, <i>δ</i><sup>13</sup>C and <i>δ</i><sup>18</sup>O values of cocoa beans and certain extracts and tissues. We have shown that the isotope ratios are correlated with the altitude and precipitation conditions encountered in the different cocoa growing regions.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
Recently, the spectroscopic signatures of a benzoselenadiazole derivative have been investigated in the framework of designing a new ratiometric fluoride sensor (Saravanan et al., Org Lett, 2014, 16: 354-357). It w...Recently, the spectroscopic signatures of a benzoselenadiazole derivative have been investigated in the framework of designing a new ratiometric fluoride sensor (Saravanan et al., Org Lett, 2014, 16: 354-357). It was suggested that this sensor is un- dergoing excited-state intramolecular proton transfer. In this work, we provide a new look at these experimental data, using a state-of-the-art time-dependent density fimctiona/theory approach to mimic the spectroscopic signatures. New insights about the nature of the excited-state processes are obtained.展开更多
文摘The present pharmacochemical and modelling work focused on a benzimidazolyl-chalcone series. These previously synthesized compounds were evaluated in vitro for their anticancer activities against a panel of seven human cancer cell lines and normal fibroblasts. Among the new benzimidazole-supported chalcones, nine (9) compounds (compounds<strong> 1 - 4, 6 - 8 </strong>and compounds <strong>10</strong> and <strong>11</strong>) showed promising anticancer activities with IC<sub>50</sub>s ranging from 0.83 to 2.58 μM. Compounds <strong>2 </strong>and <strong>6</strong> with IC<sub>50</sub>s of 0.83 and 0.86 μM, respectively, were shown to be potent inhibitors of HCT-116 colon cancer cell proliferation. It was therefore necessary, for a development of this new series of chalcones, to establish through a QSAR study, their quantum descriptors according to the DFT calculation method and following the B3LYP/6-31+G (d,p) theory. These descriptive and predictive studies focused on the colon HCT 116 cell line which was found to be more sensitive to the anticancer action of our benzimidazolyl-retrochalcones. QSAR study showed that the electronic energy (E<sub>elec</sub>), lipophilicity (log<em>P</em>), chemical softness (<em>S</em>) and chemical hardness (<em>η</em>) of benzimidazolyl-retrochalcones play an important role in inhibiting cancer cell proliferation.
文摘The determination of the chemical composition of cocoa butter and the isotopic contents of the carbons (C-2, C-1 and C-3) of the glycerol contained in the cocoa butter were measured by the NMR-<sup>13</sup>C from the INEPT sequence. This technique has already been applied to triglycerides of animal origin. Thus, cocoa butter is made up of nearly 66% saturated fatty acid composed mainly of stearic acid and palmitic acid. Monounsaturated fatty acids represented by oleic acid have an average content of 31% and polyunsaturated fatty acids represent less than 4%. Likewise, the isotopic contents of the glycerol of the triglycerides of cocoa butter in <sup>13</sup>C of the carbons C-2, C-1 and C-3 were measured directly and values vary from -11‰ to -19‰ for the C-2 and from -39‰ to -41‰ for all C-1 and C-3 because of the symmetry of glycerol.
文摘The aim of this work is to characterize the geographical origin of cocoa beans and coffee beans. This study aims to contribute to the traceability of raw materials in order to fight against falsification. For this purpose, we based our work on the measurement of isotope ratios in <sup>13</sup>C, <sup>15</sup>N and <sup>18</sup>O. The multi-element isotope ratios have been evaluated as a means to distinguish fermented cocoa beans of different geographic and varietal origins. The isotopic ratios of <sup>13</sup>C, <sup>15</sup>N and <sup>18</sup>O were measured in theobromine obtained from samples of fermented cocoa beans. Twenty-two (22) samples of different geographical origins covering the four mainland cocoa producing areas were analyzed on the one hand and on the other hand, 16 caffeine samples from various origins were also analyzed. The treatment of the values resulting from these isotopic analyzes by statistical methods, namely the principal component analysis (PCA) makes it possible to visualize the discriminations between the different origins. The most discriminating variables identified as responsible for the geographic and varietal differences were the <i>δ</i><sup>15</sup>N, <i>δ</i><sup>13</sup>C and <i>δ</i><sup>18</sup>O values of cocoa beans and certain extracts and tissues. We have shown that the isotope ratios are correlated with the altitude and precipitation conditions encountered in the different cocoa growing regions.
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).
基金D.Jacquemm acknowledges the European Research Council(ERC)the Règion des Pays de la Loire for financial support in the framework of a Starting Grant(Marches-278845)a recrutement sur poste stratègique,respectively
文摘Recently, the spectroscopic signatures of a benzoselenadiazole derivative have been investigated in the framework of designing a new ratiometric fluoride sensor (Saravanan et al., Org Lett, 2014, 16: 354-357). It was suggested that this sensor is un- dergoing excited-state intramolecular proton transfer. In this work, we provide a new look at these experimental data, using a state-of-the-art time-dependent density fimctiona/theory approach to mimic the spectroscopic signatures. New insights about the nature of the excited-state processes are obtained.