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In this article, we synthesized a [CuI(4-pyridinecarboxaldehyde)4] complex characterized by CHN analy-ses, FT-IR, UV-Vis, and DFT. The spectroscopic characteristics and biological activities of the synthesized complex were investigated using quantum mechanical methods using combined experimental and com-putational approaches. The orbital NBO and topological AIM approaches were used to investigate inter-molecular interactions. According to the second-order perturbation energy analysis, the majority of the E (2) stabilization energies of of LP(N) -> LP *(Cu) are higher than those of LP(I) -> LP *(Cu), implying that the nitrogen atom in the complex is the main contributor to coordination. In addition, the biological ac-tivities of the title complex were investigated by using molecular docking analysis. In this investigation, the title Cu (I) complex was the most active molecule, with the maximum antibacterial activity against S. aureus and S. epidermidis infections that should be further clinically investigated due to its effective anti and anti-quorum sensing properties. The title complex showed good antiquorum-sensing activity when tested against C. violaceum ATCC 12472. Furthermore, in-silico molecular docking investigations corrobo-rated the chemical activity correlations. The Cu (I) combination has a maximum dock score for some of the active chemicals.(c) 2022 Elsevier B.V. All rights reserved.

In this work, quantum chemical descriptors and a vibrational analysis of 4-Phenylpyrimidine (4-PPy) were also investigated. Through conformational analysis, the most stable conformer can be determined. The geometry of the molecular structure was optimized by using the density functional theory (DFT) at the B3LYP/6-311 ++ G(d,p) level. The theoretically obtained FT-IR and FT-Raman spectral data agree with the experimental results. UV-Vis was done in the gas phase along with different solvents by the TD-DFT method and the PCM solvent model. Molecular electrostatic potential, natural bond orbital analysis, nonlinear optical properties, and global chemical reactivity parameters were described through the DFT method. Besides, the chemical implications of a molecule were explained using an electron localization function and a local orbital locator. We attempted to detect the antiviral activity of the 4-PPy compound by predicting molecular docking into coronavirus 2 (SARS-n-CoV-2) protein structures (6LU7, 6M03, and 6W63), because COVID-19 is known to have serious adverse effects in all areas of human life worldwide, and possible drugs need to be investigated for this. The results of the docking simulation demonstrate good affinities for binding to the receptors.(c) 2022 Elsevier B.V. All rights reserved.

A new dichloro(1,10-phenanthroline)(1,2,4-triazole-3-carboxylic-acid)copper(II) was synthesized, and the most stable optimized structure was determined using the B3LYP/LANL2DZ basis set, followed by FTIR and NMR characterization. The molecular geometric structure analysis and vibrational frequencies of the Cu(II) complex were calculated by using density functional theory calculations in the ground state. Metal-ligand and intra-ligand vibrations were investigated using vibrational analysis, and the obtained computational values were compared with the experimental values. The ProTox-II webserver was utilized for toxicological evaluation of the organism and organ, as well as molecular mechanisms of toxicity evidenced by the median lethal dose (LD50). SwissADME prediction was performed ADMET properties. Reduced density gradient (RDG) analysis is employed to study the weak interactions within the molecule. The nature of the chemical bonds in the [Cu(phen)(TCA)(2)Cl-2] complex is investigated using electron localization function (ELF) analysis. MEPs, HOMO, LUMO, global reactivity descriptors, and Fukui functions are performed to study the chemical reactivity of the compound. Molecular docking studies are performed to predict the antibacterial, antidepressant, and anti-anxiety active site of the complex. Cu(phen)(TCA)(2)Cl-2 was defined and used to evaluate the antibacterial properties of this Cu(II) complex against B. subtilis.

Using some spectral methods and density functional theory calculations, a complete structural, vibrational, thermodynamic, electronic, nonlinear optical properties of 3-pyridyl methyl ketone have been evaluated. The Fourier transform infrared spectrum was obtained for the title molecule at room temperature. In the theoretical calculations, the Becke three Lee-Yang-Parr functional with 6-311++G(d,p) basis set was applied to carry out the quantum mechanical calculations. The infrared spectra were interpreted by using of normal coordinate analysis based on the scaled quantum mechanical force field. In addition, molecular electrostatic potential map, some thermodynamic parameters at different temperatures of compound were investigated. © 2020, © 2020 Taylor & Francis Group, LLC.

In the present work, a newly synthesized silver(I) complex was characterized using elemental analysis, UV-Vis spectroscopy, and infrared spectroscopy. DFT calculations at the B3LYP/LANL2DZ level were used to investigate structural, electronic, and spectroscopic properties. The intermolecular inter-actions in the structure were analyzed by topological AIM, RDG, and NBO approaches. Compound [Ag(4-pyridinecarboxaldehyde)(4)]NO3 proved to be the most active compound in this study and showed the highest antibacterial activity against S. aureus ATCC 29,213 , S. epidermidis ATCC 35,984 and P. aeruginosa ATCC 27,853 . Test compound was examined for antiquorum-sensing activity against C. violaceum ATCC 12,472 and title compound exhibited good antiquorum-sensing activity. In addition, these compound activity relationships were further supported by in-silico molecular docking studies where some of the active title compound showed maximum dock score. (C)& nbsp;2022 Elsevier B.V. All rights reserved.

In the current study, the toxic material Poly-hexamethylene biguanide hydrochloride (PHMB) has been characterized by UV–Visible and infrared spectroscopy in different solvent environments. The nature of the molecular interactions between solvent molecules and PHMB via hydrogen bonds has been investigated using the Atoms in Molecules (AIM) and non-covalent reduced density gradient (NC-RDG) analyses. Intermolecular interactions are further supported by the Natural Bond Orbital (NBO) analysis, which was carried out to provide information about the delocalization of charge and energy density of the atoms. The Osingle bondH···Cl and Nsingle bondH···Cl hydrogen bond types of interaction in solvent complexes have indicated weak hydrogen bonds. Moreover, we studied the endocrine disrupting potential of PHMB by using VirtualToxLab technology.