3,4-Dimethoxy phenyl thiosemicarbazone as an effective corrosion inhibitor of copper under acidic solution: comprehensive experimental, characterization and theoretical investigations.

This study investigates the corrosion inhibition potential of 3,4-dimethoxy phenyl thiosemicarbazone (DMPTS) for copper in 1 M hydrochloric acid (HCl) solutions, aiming to disclose the mechanism behind its protective action. Through an integrative methodology encompassing electrochemical analyses-such as weight loss measurements, potentiodynamic polarization, and electrochemical impedance spectroscopy (EIS)-we quantitatively evaluate the corrosion protection efficacy of DMPTS. It was determined that the optimal concentration of DMPTS markedly boosts the corrosion resistance of copper, achieving an impressive inhibition efficiency of up to 89% at 400 ppm.

Molecular structures, chemical descriptors, and pancreatic lipase (1LPB) inhibition by natural products: a DFT investigation and molecular docking prediction.

Unlabelled: Density functional theory (DFT) calculations and molecular docking have been carried out on natural products containing eugenol, gingerol, ascorbic acid, oleurpoein, piperine, hesperidin, quercetin, Luteolin, and curcumin in order to predict their biological activities and to analyze their pancreatic lipase inhibition. The biological activity predictions are based on the global and local chemical descriptors, namely, HOMO-LUMO gaps, chemical hardness, chemical potential, electrophilicity, dipole moment, and Fukui functions. Our findings show that the studied compounds can be divided into two groups based on the chemical descriptors; the first group is composed of eugenol, gingerol, ascorbic acid, and oleuropein and the second one is composed of piperine, hesperidin, quercetin, Luteolin, and curcumin depending on the HOMO-LUMO gaps and electrophilicity values predicting best reactivity for the second group than the first one.

A Dispersion Corrected DFT Investigation of the Inclusion Complexation of Dexamethasone with β-Cyclodextrin and Molecular Docking Study of Its Potential Activity against COVID-19.

The encapsulation mode of dexamethasone (Dex) into the cavity of β-cyclodextrin (β-CD), as well as its potential as an inhibitor of the COVID-19 main protease, were investigated using density functional theory with the recent dispersion corrections D4 and molecular docking calculations. Independent gradient model and natural bond orbital approaches allowed for the characterization of the host-guest interactions in the studied systems. Structural and energetic computation results revealed that hydrogen bonds and van der Waals interactions played significant roles in the stabilization of the formed Dex@β-CD complex.

Chemical Composition and Antioxidant, Anti-Inflammatory, and Enzyme Inhibitory Activities of an Endemic Species from Southern Algeria: .

Benth. & Coss. (Asteraceae) is an endemic species of North Africa naturally grown in the southwest of the Algerian Sahara.

Structural, electronic, and energetic investigations of acrolein adsorption on B borophene nanosheet: a dispersion-corrected DFT insight.

The adsorption of acrolein (AC) onto the surface of B borophene nanosheet was studied using dispersion-corrected density functional theory (DFT). The structural and electronic properties were scrutinized by several quantum chemical parameters such as HOMO-LUMO gap, condensed Fukui function, molecular electrostatic potential (ESP), and the density of states (DOS). The non-covalent interactions (NCI) were explored by combined reduced density gradient (RDG-NCI) and energy decomposition analysis (EDA) techniques.

Structural and energetic investigation on the host/guest inclusion process of benzyl isothiocyanate into β-cyclodextrin using dispersion-corrected DFT calculations.

The formation of host-guest complex between benzyl isothiocyanate (BITC) and β-cyclodextrin (β-CD) was studied using dispersion-corrected density functional theory calculations. The complexation process was monitored using molecular docking simulations, natural bond orbital (NBO) technique, nuclear magnetic resonance (H NMR) chemical shift calculations and non-covalent interactions (NCI) analysis. All these approaches are consistent with experimental findings.