Classical and advanced chemical sciences
Arylmethylenebis(3-hydroxy-5,5-dimethyl-2-cyclohexen-1-one) derivatives (aryl=2-hydroxynaphthyl (1) and 3,4-dihydroxyphenyl (2) have been synthesized and their structures have been elucidated. Both compounds were examined for their antioxidant, antimicrobial and cytotoxic activity. Antioxidative activities of synthesized compounds were evaluated by 2,2-diphenyl-1-picryl-hydrazyl (DPPH) and ferric reducing antioxidant power (FRAP) methods. The microbial screening was performed by diffusion method on bacterial strains Staphylococcus aureus, Enterococcus faecalis, Bacillus subtilis and Candida albicans. Cytotoxic activity was tested on liver hepatocellular carcinoma cell line (Hep G2) by Neutral red assay. Compared to compound 2, compound 1 showed better antimicrobial and antifungal activity, while compound 2 showed better antioxidant activity with IC50 of 0.0156 mM and FRAP value 50469.44 μmol/l Fe2+. Both compounds showed cytotoxic activity. Obtained results implicate the importance of arylmethylenebis(3-hydroxy-5,5-dimethyl-2-cyclohexen-1-on) derivatives as a potential antioxidant, antimicrobial and cytotoxic agents.
Keywords: Tetraketones; cyclohexen-1-one derivatives; synthesis; antioxidants; antimicrobial screening; cytotoxic activity
Pyrazole scaffold is an important building block in many of the medicinally active new chemical entities. In the current work, synthesis of pyrazole conjugated tetrahydroquinoline derivatives has been achieved by treating 3-methyl-1-phenyl- 1H-pyrazol-5-amine (1), 5,5-dimethylcyclohexane-1,3-dione (2), and benzaldehydes (3) at 80-85 oC for 60-90 min using glycerol as green reaction medium. The anti-cancer activity of the synthesized pyrazole-conjugates was carried out on breast cancer (MCF-7) and liver cancer (A549) cell lines. Two among the tested compounds showed potential inhibition on A549 cell lines. Further, molecular modeling studies have performed and the binding interactions with the target protein have been observed. Additionally, pharmacokinetic properties such as bioavailability, log P, total polar surface area and blood brain barrier (BBB) have been predicted using SwissADME tools to get insight into the further structural optimization.
Keywords: 3-Methyl-1-phenyl-1H-pyrazol-5-amine; 5,5-dimethylcyclohexane- 1,3-dione; one-pot reaction; glycerol; anticancer activity
Materials and environmental chemistry
The temporal variations of the aerosols and their relations with the meteorological conditions in the center of Brazil were studied to understand their interactions with meteorological parameters. Dissimilar cyclical variations are observed due to the trends of the annual cycle: first decreasing and then increasing. Principal component analysis (PCA) may imply the reasons for different characteristics of the temporal variations of the Aerosol Optical Thickness (AOT) and also confirm that their distributions are influenced by complex interactions between different meteorological factors. The average AOT during the selected period has been positively correlated with the thermal and pollutant variables, but negatively correlated with the humid variables.
Keywords: Aerosol, satellite, remote sensing, AERONET, MODIS, wildfires
Chemical and biological aspects of life
Carob (Ceratonia siliqua) is one of the important nutritional and medicinal trees of the Middle East and Mediterranean basin, and in recent decades, it has been grown and cultivated in many other regions in the world. Realization and awareness to its unique nutritional and medicinal properties and biological activities are rising rapidly. A great effort of research has been invested and published since our comprehensive review article was published here, in this journal, in 2017. Most recent publications focus on nutrition and efforts to utilize Carob products for numerous food purposes, but medicinal activities of this tree are still drawing major attention, due to their high potential. In this review article, we are presenting a literature update of published research since late 2017. The main objective of this review is to highlight the nutritional applications of Carob products, which many industrial companies in the world, are trying now to convert to commercial food products.
Keywords: Carob; antioxidant; cultivation; cocoa substitute; male fertility; gluten-free; molasses, nutrition
Theoretical and computational chemistry
Based on the results of a quantum chemical calculation using two variants of the DFT method, and namely DFT OPBE/TZVP and DFT B3PW91/TZVP, the possibility of the existence of a copper heteroligand complex with phthalocyanine, two F– ions and an oxidation state of copper (+4) which is non-traditional for this 3d element, have been shown. The data on the key structural parameters and also, on multiplicity of the ground state of such a complex have also been presented.
Keywords: Cu(IV); fluoro ligand; phthalocyanine; DFT method