Anticancer Activities and QSAR Study of Novel Agents with a Chemical Profile of Benzimidazolyl-Retrochalcone

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 1 - 4, 6 - 8 and compounds 10 and 11) showed promising anticancer activities with IC50s ranging from 0.83 to 2.58 μM. Compounds 2 and 6 with IC50s 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 (Eelec), lipophilicity (logP), chemical softness (S) and chemical hardness (η) of benzimidazolyl-retrochalcones play an important role in inhibiting cancer cell proliferation.

Quantitative Measurement of the Chemical Composition of Fatty Acid of Cocoa Butter and the Isotopic Content of Glycerol Contained in Cocoa Butter by the NMR 13C from the INEPT Sequence and Characterization of the Geographical Origin of the Cocoa

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-13C 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 13C 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.

Use of the ¹³C/¹²C, ¹⁵N/¹⁴N and ¹⁸O/¹⁶O Isotopic Ratios of Theobromine and Caffeine in the Characterization of Geographic Origin

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 13C, 15N and 18O. 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 13C, 15N and 18O 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 δ15N, δ13C and δ18O 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.

A fully bio-sourced adsorbent of heavy metals in water fabricated by immobilization of quinine on cellulose paper

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).

Analyzing excited-state processes and optical signatures of a ratiomeric fluorine anion sensor: a quantum look

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.