Antibacterial [Zn(nicotinamide)2Cl2] complex for the treatment of skin conditions: An experimental-theoretical study of physicochemical, microbiological and in silico pharmacokinetic properties

[Display omitted] •[Zn(NA)2Cl2] complex, with monoclinic symmetry (P21/a) was successfully crystallized;•Solvation effect on structural and thermodynamic properties was studied by DFT using PBE1PBE and B3LYP functionals;•DFT allowed vibrational modes adequate assignments in FT-IR and Raman spectra under different solvation conditions;•The complex is thermally stable up to around 200 °C with a decomposition enthalpy of 335.27 kJ/mol;•[Zn(NA)2Cl2] exhibited antibacterial activity against Gram-positive and Gram-negative bacteria. A dichlorobis(nicotinamide)zinc(II) complex, [Zn(nicotinamide)2Cl2], was crystallized through the slow evaporation method, and its vibrational, electronic, structural, and thermal properties have been characterized. Density functional theory (DFT) was used for the accurate analysis of intramolecular vibrational modes, obtaining chemical reactivity indices and comparative studies of geometric and electronic parameters, including solvation effects in methanol, ethanol, and water, as well as in vacuum. Additionally, the nature and strength of the bonds associated with the coordination sphere (Cl–Zn and N–Zn) were elucidated from the quantum theory of atoms in molecules and natural bond orbital analyses. Powder X-ray diffraction showed that the coordination compound belongs to a monoclinic symmetry with P21/a (C2h5) space group. Thermal analyses revealed that the material is stable up to 200 °C. From DFT calculations, the complex is chemically more stable in solvents compared to vacuum conditions, with the aqueous medium offering greater stability. The chemical stability was also analyzed by infrared and Raman spectroscopy, with the results showing spectral changes mainly for the vibrational spectra obtained in methanol, ethanol, and water against those obtained in vacuum. Biological experiments showed the complex antibacterial activity against Gram-positive and Gram-negative bacteria, mainly against the Cutibacterium acnes ATCC 6919 strain. A computational study of the absorption, distribution, metabolism, excretion (ADME), and drug-likeness were calculated to support the experimental data.