Improved anti-inflammatory and anticancer properties of celecoxib loaded zinc oxide and magnesium oxide nanoclusters: A molecular docking and density functional theory simulation

Present study offers great prospects for the adsorption of anti-inflammatory celecoxib molecule (CXB) over surface zinc oxide (Zn12O12) and magnesium (Mg12O12) nanoclusters in several environments by performing robust theoretical calculations. Density functional theory (DFT), time-dependent density (TDDFT) molecular docking calculations have been extensively carried out to predict foremost optimum site CXB adsorption. It has observed that prefers be adsorbed its SO2 on Zn-O Mg-O bonds Zn12O12 Mg12O12 instead NH2 NH sites, where electrostatic interactions dominate bonding characteristics conjugate complexes. Furthermore, presence between also evidenced UV–Vis absorption spectra IR spectra. Molecular analysis revealed both states including CXB/Zn12O12 CXB/Mg12O12 good inhibitory potential against protein tumor necrosis factor alpha (TNF-?) Interleukin-1 (IL-1), human epidermal growth receptor 2 (HER2). Hence they might explored as efficient TNF-?, IL-1, HER2 inhibitors. from study, it can anticipated these behave an appropriate biomedical carrier drug delivery.