Physicochemical properties of syringic acid-adsorbed XZn₁₁O₁₂ (X = Zn, Ti, Ni, Zr) nanocages and binding interactions with aureusimine biosynthetic cluster reductase domain

<p>This study examined the physicochemical features of syringic acid (SA) adsorption on metal-incorporated zinc oxide nanocages (SA@XZn₁₁O₁₂, X = Zn, Ti, Ni and Zr) using density functional theory, and their binding interactions with the aureusimine biosynthetic cluster reductase domain (AusA) using molecular docking. The adsorption of SA on XZn₁₁O₁₂ nanocages significantly modifies their quantum mechanical properties and enhances their binding affinity towards AusA, a target enzyme of <i>S. aureus</i>.

SA@ZrZn₁₁O₁₂ exhibited the most favourable binding characteristics, with an adsorption energy of −38<i>.</i>39 kcal/mol, a dipole moment of 7.69 Debye and an energy gap of 0.52 eV using B3LYP/LANL2DZ calculations in the gas phase, which were further evaluated in the water phase and with the WB97XD functional. Global reactivity descriptors, UV–visible spectral analysis, non-covalent interactions and optical properties also supported the superior electronic characteristics of the Zr-doped complex.