Abstract

A wet chemical route was followed for the synthesis of Mg1-xNixO (x = 0.5) nano-solid solution. The nanoparticles were characterized by using PXRD, SEM and EDX analytical techniques. The nano particles were crystallized in NaCl structure type with crystallite size range; 10–30 nm with spherical geometry and average particle size range; 54–63 nm for the materials annealed at 500, 600 and 800 °C, respectively. Antibacterial activities of the materials were investigated and compared against E. Coli and MRSA via disc diffusion method with respect to the surface O2− and particle size. DFT studies were carried out for structural and geometric analysis of Mg1-xNixO slab using Generalized Gradient Approximation (GGA). Energetic behavior of the compound was determined by band gap and density of state (DOS) at the same level of theory. Molecular docking studies of the material with bacterial DNA revealed spontaneity of the reaction depicting highest binding strength with DNA in case of MgNiO dimer.

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