Evaluation of DFT methods for predicting geometries and NMR spectra of Bi(III) dithiocarbamate complexes with antitumor properties.

Context: Bismuth complexes with dithiocarbamate ligands have attracted attention because of their biological applications, such as antimicrobial, antileishmanial, and anticancer properties. These complexes have high cytotoxic activity against cancer cells, being more active than the standard drugs cisplatin, doxorubicin, and tamoxifen. In the present study, we investigated the ability of some DFT methods to reproduce the geometries and NMR spectra of the Bi(III) dithiocarbamate complexes, selected based on their proven antitumor activity.

Examining O[Formula: see text] adsorption on pristine and defective popgraphene sheets: A DFT study.

Context: Popgraphene (PopG) is a two-dimensional carbon-based material with fused pentagonal and octagonal rings. Like graphene, it exhibits a metallic band gap and exceptional thermal, dynamic, and mechanical stability. Here, we theoretically study the electronic and structural properties of PopG monolayers, including their doped and vacancy-endowed versions, as O[Formula: see text] adsorbers.

Pharmacokinetic and toxicological prediction of the chemical constituents of the essential oil of the leaves Kunth.

The development of new drugs through studies of candidate molecules is a complex undertaking; however, computational or in silico approaches aimed at optimizing molecules with greater development potential are being utilized for predictions of pharmacokinetic properties such as absorption, distribution, metabolism and excretion (ADME) as well as toxicological parameters. The objective of this study was to examine in silico and in vivo pharmacokinetic and toxicological properties of the chemical constituents present in the essential oil of Kunth leaves. The following Pubchem platform as well as Software SwissADME and PreADMET software were employed for in silico studies while micronucleus (MN) testing for in vivo determination of mutagenicity, using Swiss adult male Mus musculus mice.

Opinion Dynamics Systems on Barabási-Albert Networks: Biswas-Chatterjee-Sen Model.

A discrete version of opinion dynamics systems, based on the Biswas-Chatterjee-Sen (BChS) model, has been studied on Barabási-Albert networks (BANs). In this model, depending on a pre-defined noise parameter, the mutual affinities can assign either positive or negative values. By employing extensive computer simulations with Monte Carlo algorithms, allied with finite-size scaling hypothesis, second-order phase transitions have been observed.