Experimental and theoretical investigations of Erbium complex: DNA/BSA interaction, anticancer and antibacterial studies.

To assess the biological potential of an Er complex that contains a 2,2'-bipyridine ligand, various techniques such as multispectral and molecular modeling procedures were utilized to examine its DNA-binding ability, BSA binding affinity, antimicrobial effects, and anticancer properties. By analyzing fluorescent information and employing the vant' Hoff equation, important parameters such as the innate docking coefficient (Kb), Stern-Volmer coefficient (KSV), and thermodynamic properties including modifications in liberated energy (ΔG°), enthalpy (∆H°), and entropy (∆S°) were determined. The trial findings suggest that the compound can bind to DNA, primarily through groove binding. Additionally, the engagement between the Er compound and the protein BSA was examined using emission spectroscopy technique, revealing a powerful binding affinity between the compound and BSA. The Er complex binds to BSA primarily via hydrogen links and van der Waals forces, as indicated by the adverse values of ΔH° and ∆S°. Through a static quenching process, the complex significantly reduces the intrinsic fluorescence of BSA. Molecular binding calculations and rivalrous binding trials confirm that this compound dock to hydrophobic remains found in site III of BSA. Additionally, the Er complex demonstrates promising results in terms of its anticancer and antimicrobial activities based on screening tests.

Sensing of Acetaminophen Drug Using Zn-Doped Boron Nitride Nanocones: a DFT Inspection.

During environmental testing, scientists face the problem of developing and designing a new type of sensor electrode with distinguished stability, high activity, and cost-effectiveness to detect acetaminophen (ACE). Density functional theory (DFT) calculations were used to investigate the interaction and electrical response of Zn-doped and pristine boron nitride nanocones (BNNCs) with and to ACE with the disclination angle of 240°. The adsorption energy for ACE in the Zn-doped was - 56.94 kJ.mol-1. This value for BNNCs was approximately - 26.11 kJ.mol-1. Furthermore, after the adsorption of ACE, the value of band gap (Eg) for Zn-doped BNNCs decreased significantly (from 4.01 to 3.10 eV), thereby increasing the electrical conductivity. However, Eg value of the pristine BNNCs decreased marginally after the adsorption of ACE. Compared with the pristine BNNCs, the Zn-doped BNNCs could be considered promising materials for the detection of ACE and could be employed in electronic sensors. In the Zn-doped BNNCs, the molecular and electrostatic interactions and the creation of Zn-O bond played key roles in the adsorption of ACE. The Zn-doped BNNCs had other merits such as slight recovery time which was approximately 7.09 ms for the desorption of ACE at ambient temperature.