Inflammatory Studies of Dehydroandrographolide: Isolation, Spectroscopy, Biological Activity, and Theoretical Modeling.

Dehydroandrographolide (DA) was isolated and experimentally characterized utilizing FT-IR, UV-Vis, and NMR spectroscopy techniques along with detailed theoretical modelled at the DFT/B3LYP-D3BJ/6-311 + + G(d,p) level of theory. Substantially, molecular electronic property investigations in the gaseous phase alongside five different solvents (ethanol, methanol, water, acetonitrile and DMSO) were comprehensively reported and compared with the experimental results. The globally harmonized scale (GHS), which is used to identify and label chemicals, was also utilized to demonstrate that the lead compound predicted an LD50 of 1190 mg/kg. This finding implies that consumers can safely consume the lead molecule. Notable impacts on hepatotoxicity, cytotoxicity, mutagenicity, and carcinogenicity were likewise found to be minimal to nonexistent for the compound. Additionally, in order to account for the biological performance of the studied compound, in-silico molecular docking simulation analysis was examined against different anti-inflammatory target of enzymes (3PGH, 4COX, and 6COX). From the examination, it can be inferred that DA@3PGH, DA@4COX, and DA@6COX, respectively, showed significant negative binding affinities of -7.2 kcal/mol, -8.0 kcal/mol, and - 6.9 kcal/mol. Thus, the high mean binding affinity in contrast to conventional drugs further reinforces these results as an anti-inflammatory agent.

Assessing the Performance of Al12N12 and Al12P12 Nanostructured Materials for Alkali Metal Ion (Li, Na, K) Batteries.

This study focused on the potential of aluminum nitride (Al12N12) and aluminum phosphide (Al12P12) nanomaterials as anode electrodes of lithium-ion (Li-ion), sodium-ion (Na-ion), and potassium-ion (K-ion) batteries as investigated via density functional theory (DFT) calculations at PBE0-D3, M062X-D3, and DSDPBEP86 as the reference method. The results show that the Li-ion battery has a higher cell voltage with a binding energy of -1.210 eV and higher reduction potential of -6.791 kcal/mol compared to the sodium and potassium ion batteries with binding energies of -0.749 and -0.935 eV and reduction potentials of -6.414 and -6.513 kcal/mol, respectively, using Al12N12 material. However, in Al12P12, increases in the binding energy and reduction potential were observed in the K-ion battery with values -1.485 eV and -7.535 kcal/mol higher than the Li and Na ion batteries with binding energy and reduction potential -1.483, -1.311 eV and -7.071, -7.184 eV, respectively. Finally, Al12N12 and Al12P12 were both proposed as novel anode electrodes in Li-ion and K-ion batteries with the highest performances.