The synthesis of methylxanthine derivatives could provide a sound approach to developing new analogues with similar or novel pharmacological profiles. The synthesis of six new compounds: two derivatives of 8-substituted-1,3,7-trimethylxanthine and four derivatives of 1-propyl-3,7-dimethylxanthine containing a cyclohexyl fragment, are presented. The structures were confirmed by elemental analyse...

In this research at the first, xylometazoline hydrochloride drug (XY) and its fullerene connected form (FXY) were optimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at the B3LYP/6-31G* quantum chemistry level, in the gas phase and the liquid phase. These calculations can be performed at different accuracy levels depending on the aim of the theoretical study....

In this research at the first, captopril drug (CA) and its fullerene connected form (FCA) wereoptimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at theB3LYP/6-31G quantum chemistry level, in the gas phase and the liquid phase. These calculations canbe performed at different accuracy levels depending on the aim of the theoretical study [1]. Forinstance, Densi...

Nitrogen-doped carbon (NC) demonstrates great promise as an alternative electrocatalyst for the oxygen reduction reaction (ORR). The C atoms next to N dopant have been identified exact active sites, and optimizing electronic structure of has a effect on activity. In this study, novel VN@NC nanocomposite consisting vanadium nitride (VN) nanoparticle core chainmail-like NC shell constructed via s...

Electronic metal–support interactions (EMSI) describe the electron flow between metal sites and a oxide support. It is generally used to follow mechanism of redox reactions. In this study CuO-CeO2 redox, an additional electrons from metallic Cu surface carbon species observed via combination operando X-ray absorption spectroscopy, synchrotron powder diffraction, near ambient pressure edge fine ...

Quantum chemical calculations using the density functional theory (DFT) at the B3LYP/6-31G(d,p) level were performed ontwo quinoxaline derivatives named: 1-ethyl-3-methylquinoxalin-2(1H)-one (Et-N-Q=O) and 1benzyl-3-methylquinoxalin-2(1H)-one (Bz-N-Q=O) in order to correlate the structural and electronic properties, such as HOMO, LUMO energy values, frontier orbital energy gap, molecular dipole...

Assessing the molecular mechanism of a chemical-biological interaction and bonding stands as the ultimate goal of any modern quantitative structure-activity relationship (QSAR) study. To this end the present work employs the main chemical reactivity structural descriptors (electronegativity, chemical hardness, chemical power, electrophilicity) to unfold the variational QSAR though their min-max...

This study developed a novel classification scheme to assign chemicals verifiable mechanism of (eco-)toxicological action allow for grouping, read-across, and in silico model generation. The new unifies extends existing schemes has, at its heart, direct reference molecular initiating events (MIEs) promoting adverse outcomes. is based on three broad domains toxic representing nonspecific toxicit...

The Fisher-Shannon and LMC shape complexities and the Shannon-disequilibrium, Fisher-Shannon and Fisher-disequilibrium information planes, which consist of two localization-delocalization factors, are computed in both position and momentum spaces for the one-particle densities of 90 selected molecules of various chemical types, at the CISD/6-311++G(3df,2p) level of theory. We found that while t...