(searched for: doi:10.33945/sami/ajcb.2019.1.3)
Main Group Chemistry, Volume 21, pp 623-630; https://doi.org/10.3233/mgc-210158
Structural analysis of dexrazoxane, as a cardioprotective agent, was done in this work by exploring formations of tautomeric conformations and investigating the corresponding effects. Density functional theory (DFT) calculations were performed to optimize the structures to evaluate their molecular and atomic descriptors. In addition to the original structure of dexrazoxane, eight tautomers were obtained with lower stability than the original compound. Movements of two hydrogen atoms in between nitrogen and oxygen atoms of heterocyclic ring put such significant effects. Moreover, electronic molecular orbital features showed effects of such tautomerism processes on distribution patterns and surfaces, in which evaluating the quadrupole coupling constants helped to show the role of atomic sites for resulting the features. As a consequence, the results indicated that the tautomeric formations could significantly change the features of dexrazoxane reminding the importance of carful medication of this drug for patients.
Synthetic Communications pp 1-18; https://doi.org/10.1080/00397911.2021.1887260
A green and economical catalyst should have certain characteristics such as low preparation cost, high activity, excellent selectivity, high stability, simple separation and good recyclability. One of the important issues in catalysis that has been considered in recent years is the immobilization of transition metal complexes on the surface of magnetic nanoparticles. Magnetic nanocatalysts are easily separated from the reaction mixture through an external magnetic field. Amongst transition metals, silver (Ag) has a special place in catalyst science. During the last decade, preparation and silver complexes stabilized on the surface of magnetic nanoparticles and their applications as catalyst in various organic reactions such as coupling, oxidation, reduction and multicomponent reactions. In this review, we discussed on MNPs-Ag catalysts and their activity in chemical reactions. Graphical Abstract
Journal of Hazardous Materials, Volume 393; https://doi.org/10.1016/j.jhazmat.2020.122490
In this work, we have investigated the stability of pindolol (PIN), a non-selective β1-blocker detected in the river and wastewater of hospitals, in water solution under solar irradiation. Further, detailed insights into the stability of PIN were obtained by the density functional theory (DFT) calculations and molecular dynamics simulations. The kinetics of PIN photocatalytic degradation and mineralization has been studied using four commercial photocatalysts ZnO and TiO2 (P25, Hombikat, and Wackherr). It was found that the major role in degradation of PIN play the reactive hydroxyl radicals. The structures of degradation intermediates were suggested by LC–ESI–MS/MS and DFT calculations. Also, DFT calculations were used to refine molecular structures of intermediates and obtain their geometries. Toxicity of PIN and its mixtures formed during photocatalytic degradation were investigated using mammalian cell lines (H-4-II-E, HT-29, and MRC-5). The H-4-II-E cell line was the most sensitive to PIN and its photodegradation mixtures. The computational results were combined with the experimental data on the amounts of degradation intermediates for determination of the intermediates that were principally responsible for the toxicity. Intermediate with two hydroxyl groups, positioned on indole ring in meta and para positions, was proposed as the one with the highest contribution to toxicity.