Improved anti-inflammatory and anticancer properties of celecoxib loaded zinc oxide and magnesium oxide nanoclusters: A molecular docking and density functional theory simulation |
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| Institution: | 1. College of Biology and Environment Engineering, Zhejiang Shuren University, Hangzhou, Zhejiang, 310015, China;2. Department of Pharmaceutics, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-kharj, Saudi Arabia;3. School of Energy and Chemical Engineering, Xiamen University Malaysia, Jalan Sunsuria, Bandar Sunsuria, 43900 Sepang, Selangor Darul Ehsan, Malaysia;4. Department of Physics, Faculty of Sciences, Golestan University, Gorgan, Iran;5. Golestan Rheumatology Research Center, Golestan University of Medical Science, Gorgan, Iran;6. Cancer Research Center, Golestan University of Medical Sciences, Gorgan, Iran;7. Faculty of Science and Natural Resources, Universiti Malaysia Sabah, 88400 Kota Kinabalu, Sabah, Malaysia;8. Department of Applied Science, Technological University of the Shannon, Moylish Park, Limerick V94 EC5T, Ireland;9. Department of Chemical Engineering, Ming Chi University of Technology, New Taipei City, Taiwan;10. Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City 700000, Viet Nam |
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| Abstract: | Present study offers great prospects for the adsorption of anti-inflammatory celecoxib molecule (CXB) over the surface of zinc oxide (Zn12O12) and magnesium oxide (Mg12O12) nanoclusters in several environments by performing robust theoretical calculations. Density functional theory (DFT), time-dependent density functional theory (TDDFT) and molecular docking calculations have been extensively carried out to predict the foremost optimum site of CXB adsorption. It has been observed that the CXB molecule prefers to be adsorbed by its SO2 site on the Zn-O and Mg-O bonds of the Zn12O12 and Mg12O12 nanoclusters instead of NH2 and NH sites, where electrostatic interactions dominate over the bonding characteristics of the conjugate complexes. Furthermore, the presence of interactions between the CXB molecule and nanoclusters has also been evidenced by the UV–Vis absorption spectra and IR spectra. Molecular docking analysis has revealed that both adsorption states including CXB/Zn12O12 and CXB/Mg12O12 have good inhibitory potential against protein tumor necrosis factor alpha (TNF-α) and Interleukin-1 (IL-1), and human epidermal growth factor receptor 2 (HER2). Hence they might be explored as efficient TNF-α, IL-1, and HER2 inhibitors. Hence from the study, it can be anticipated that these nanoclusters can behave as an appropriate biomedical carrier for the CXB drug delivery. |
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| Keywords: | Celecoxib Adsorption mechanism Optoelectronic properties |
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