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

Nabo Sun and Mohammad Javed Ansari and Ng, Andrew Kay Lup and Masoud Javan and Alireza Soltani and Seyed Reza Khandoozi and Ali Arian Nia and Samaneh Tavassoli and Md Lutfor Rahman and Mohd Sani Sarjadi and Shaheen M. Sarkar and Su, Chia-Hung and Hoang Chinh Nguyen (2021) Improved anti-inflammatory and anticancer properties of celecoxib loaded zinc oxide and magnesium oxide nanoclusters: A molecular docking and density functional theory simulation. Arabian Journal of Chemistry, 15. pp. 1-14. ISSN 1878-5352

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URL: https://www.sciencedirect.com/science/article/pii/...

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.

Item Type:	Article
Keyword:	Zn12O12 , Mg12O12 , Celecoxib , Adsorption mechanism , Optoelectronic properties
Subjects:	R Medicine > RC Internal medicine > RC31-1245 Internal medicine > RC254-282 Neoplasms. Tumors. Oncology Including cancer and carcinogens
Department:	FACULTY > Faculty of Science and Natural Resources
Depositing User:	SAFRUDIN BIN DARUN -
Date Deposited:	01 Apr 2022 15:09
Last Modified:	01 Apr 2022 15:09
URI:	https://eprints.ums.edu.my/id/eprint/32180

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