Antiproliferative activity of morpholine-based compounds on MCF-7 breast cancer, colon carcinoma C26, and normal fibroblast NIH-3T3 cell lines and study of their binding affinity to calf thymus-DNA and bovine serum albumin.

This report describes the results of a study on the antiproliferative activity of the morpholine-based ligand 1,3-bis(1-morpholinothiocarbonyl)benzene (HL) and its nickel(II) complex (NiL) against human breast cancer cells (MCF-7), colon carcinoma cells (C26), and normal fibroblast NIH-3T3 cells. NiL showed better cytotoxicity on both cancerous cells relative to normal cells in vitro with the highest selective index of 2.22 in MCF-7 cells. The interaction of both compounds with calf thymus DNA (CT DNA) and bovine serum albumin (BSA) was studied using various spectroscopic techniques and analytical methods such as UV - vis titrations, thermal denaturation, circular dichroism, competitive fluorescent intercalator displacement assays, as well as molecular modeling. The fluorescence intensity of the probe molecule increases clearly when HL and NiL are added to the methylene blue (MB)-DNA system. Furthermore, the binding of HL and NiL quenches the BSA fluorescence, revealing a 1:1 interaction with a binding constant of about 105 M-1. Communicated by Ramaswamy H. Sarma.

Enhanced photoelectrochemical water splitting of CrTiO2 nanotube photoanodes by the decoration of their surface via the photodeposition of Ag and Au.

It is of great significance to develop green fuels in order to prevent the accumulation of carbon dioxide generated by the combustion of conventional fossil fuels. A potential, clean, renewable alternative fuel, which may be produced from solar energy, stored and safely transported, is hydrogen. In this work, bare CrTiO2 NTs were fabricated using an in situ anodizing process. CrTiO2 NTs were then modified with the photodeposition of noble metals (Ag and Au) at different light irradiation times (10-120 min). The new photocatalysts have been characterized using SEM, EDX, XRD, Raman and UV-vis spectra. The impact of noble metals on the photo-electrochemical activities of the photocatalysts has been evaluated. In addition, electrochemical impedance spectroscopy was conducted for the semiconductor/electrolyte interface. Most of the current density is related to Ag4/CrTiO2 NTs and Au4/CrTiO2 NTs, and is nearly 2 and 3 times as that of the bare CrTiO2 NTs, respectively. All of the samples have adequate stability during continuous illumination for 1200 s. Finally, water splitting was performed under light irradiation at 0.6 V vs. Ag/AgCl for 60 min. Ag4/CrTiO2 NTs and Au4/CrTiO2 NTs have the highest H2 evolution among their families, corresponding to 0.52 and 0.80 ml cm-2 h-1, respectively.

Atomic insight into designed carbamate-based derivatives as acetylcholine esterase (AChE) inhibitors: a computational study by multiple molecular docking and molecular dynamics simulation.

Over 100 variants have been designed and studied, using multiple docking methods such as Autodock Vina, ArgusLab, Molegro Virtual Docker, and Hex-Cuda, to study the effect of alteration in the structure of carbamate-based acetylcholyne esterase (AChE) inhibitors. Sixteen selected systems were then subjected to 14 ns molecular dynamics (MD) simulations. Results from all the docking methods are in agreement. Variants that involved biphenyl substituents possess the most negative binding energies in the -37.64 to -39.31 kJ mol-1 range due to their π-π interactions with AChE aromatic residues. The root mean square deviation values showed that all of these components achieved equilibration after 6 ns. Gyration radius (Rg) and solvent accessibility surface area were calculated to further investigate the AChE conformational changes in the presence of these components. MD simulation results suggested that these components might interact with AChE, possibly with no major changes in AChE secondary and tertiary structures.