Investigation of the molecular structure of CHBP, biological activities and SARS-CoV-2 protein binding interaction by molecular and biomolecular spectroscopy approaches.

The objective of this investigation is to learn more about the structural, electrical, spectroscopic, and physiochemical characteristics of biologically active cyano-4'-hydroxybiphenyl (CHBP). The title molecule's optimized conformational analysis was computed using the DFT/B3LYP/6-311++G (d, p) level of theory. The observed wavenumbers were compared with theoretical FT-IR and FT-Raman spectra.

Investigation on molecular and biomolecular spectroscopy of the novel 2BCA molecule to analyse its biological activities and binding interaction with nipah viral protein.

The molecule of 2-Biphenyl Carboxylic Acid (2BCA), which contains peculiar features, was explored making use of density functional theory (DFT) and experimental approaches in the area of quantum computational research. The optimised structure, atomic charges, vibrational frequencies, electrical properties, electrostatic potential surface (ESP), natural bond orbital analysis and potential energy surface (PES) were obtained applying the B3LYP approach with the 6-311++ G (d,p) basis set..

Sustainable photoelectrocatalytic oxidation of antibiotics using Ag-CoFeO@TiO heteronanostructures for eco-friendly wastewater remediation.

Developing high-performance and durable catalysts presents a significant challenge for oxidizing toxic inorganic and pharmaceutical compounds in wastewater. Recently, there has been a surge in the development of new heterogeneous catalysts for degrading pharmaceutical compounds, driven by advancements in electrocatalysts and photoelectrocatalysts. In this study, a plasmonic Ag nanoparticles decorated CoFeO@TiO heteronanostructures have been successfully designed to fabricate a high-performing photoelectrode for the oxidation of pharmaceutical compounds.

An advanced photo-oxidation process for pharmaceuticals using plasmon-assisted Ag-CoFeO photocatalysts.

The discharge of amoxicillin (AMX) from pharmaceutical intermediates has adverse effects on aquatic ecosystems. The elimination of AMX requires advanced oxidation processes (AOPs) that utilize high-performance photocatalysts. Furthermore, the design of highly visible light photocatalysts for AOPs demands both cost-effectiveness and efficiency.