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oai:figshare.com:article/34036934 2026-09-30T20:49:02Z category_1 category_4 category_146 category_7 category_873 category_734 portal_87 item_type_6 month_year_09_2026

Physicochemical properties of syringic acid-adsorbed XZn₁₁O₁₂ (X = Zn, Ti, Ni, Zr) nanocages and binding interactions with aureusimine biosynthetic cluster reductase domain Mohan Bahadur Kshetri (25146257) Navin Sharma (841842) Helan Sharma (25146260) Kamal Khanal (25146263) Madhav Prasad Ghimire (1625674) Tika Ram Lamichhane (14803840) Biophysics Biochemistry Space Science Medicine Chemical Sciences not elsewhere classified Biological Sciences not elsewhere classified Syringic acid metal-doped zinc oxide nanocages density functional theory molecular docking 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. Molecular docking revealed that SA@ZrZn₁₁O₁₂ binds favourably to the active site of AusA, with a docking score of −5<i>.</i>50 kcal/mol. The overall analysis indicates that SA@ZrZn₁₁O₁₂ may serve as a promising candidate among the investigated complexes, providing valuable insights into the rational design of a novel antibacterial agent against <i>S. aureus</i>. Nevertheless, experimental studies are needed to validate these computational findings.</p> 2026-09-30T20:49:02Z Text Journal contribution 10.6084/m9.figshare.34036934.v1 https://figshare.com/articles/journal_contribution/Physicochemical_properties_of_syringic_acid-adsorbed_XZn_sub_11_sub_O_sub_12_sub_X_Zn_Ti_Ni_Zr_nanocages_and_binding_interactions_with_aureusimine_biosynthetic_cluster_reductase_domain/34036934 CC BY 4.0