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 the surface of zinc oxide (Zn12O12) and magnesium oxide (Mg12O12) nanoclusters in several environments by performing robust theoretical calculations. Density functional theory (DFT), time-depen...
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| Format: | Article |
| Language: | English English |
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Elsevier
2021
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| Online Access: | https://eprints.ums.edu.my/id/eprint/32180/4/Improved%20anti-inflammatory%20and%20anticancer%20properties%20of%20celecoxib%20loaded%20zinc%20oxide%20and%20magnesium%20oxide%20nanoclusters_%20A%20molecular%20docking%20and%20density%20functional%20theory%20simulation_ABSTRACT.pdf https://eprints.ums.edu.my/id/eprint/32180/1/Improved%20anti-inflammatory%20and%20anticancer%20properties%20of%20celecoxib%20loaded%20zinc%20oxide%20and%20magnesium%20oxide%20nanoclusters_%20A%20molecular%20docking%20and%20density%20functional%20theory%20simulation.pdf |
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| author | Nabo Sun Mohammad Javed Ansari Ng, Andrew Kay Lup Masoud Javan Alireza Soltani Seyed Reza Khandoozi Ali Arian Nia Samaneh Tavassoli Md Lutfor Rahman Mohd Sani Sarjadi Shaheen M. Sarkar Su, Chia-Hung Hoang Chinh Nguyen |
| author_facet | Nabo Sun Mohammad Javed Ansari Ng, Andrew Kay Lup Masoud Javan Alireza Soltani Seyed Reza Khandoozi Ali Arian Nia Samaneh Tavassoli Md Lutfor Rahman Mohd Sani Sarjadi Shaheen M. Sarkar Su, Chia-Hung Hoang Chinh Nguyen |
| author_sort | Nabo Sun |
| collection | UMS |
| description | 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. |
| first_indexed | 2024-03-06T03:14:55Z |
| format | Article |
| id | ums.eprints-32180 |
| institution | Universiti Malaysia Sabah |
| language | English English |
| last_indexed | 2024-03-06T03:14:55Z |
| publishDate | 2021 |
| publisher | Elsevier |
| record_format | dspace |
| spelling | ums.eprints-321802022-04-01T07:09:26Z https://eprints.ums.edu.my/id/eprint/32180/ 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 Mohammad Javed Ansari Ng, Andrew Kay Lup Masoud Javan Alireza Soltani Seyed Reza Khandoozi Ali Arian Nia Samaneh Tavassoli Md Lutfor Rahman Mohd Sani Sarjadi Shaheen M. Sarkar Su, Chia-Hung Hoang Chinh Nguyen RC254-282 Neoplasms. Tumors. Oncology Including cancer and carcinogens 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. Elsevier 2021 Article PeerReviewed text en https://eprints.ums.edu.my/id/eprint/32180/4/Improved%20anti-inflammatory%20and%20anticancer%20properties%20of%20celecoxib%20loaded%20zinc%20oxide%20and%20magnesium%20oxide%20nanoclusters_%20A%20molecular%20docking%20and%20density%20functional%20theory%20simulation_ABSTRACT.pdf text en https://eprints.ums.edu.my/id/eprint/32180/1/Improved%20anti-inflammatory%20and%20anticancer%20properties%20of%20celecoxib%20loaded%20zinc%20oxide%20and%20magnesium%20oxide%20nanoclusters_%20A%20molecular%20docking%20and%20density%20functional%20theory%20simulation.pdf 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 https://www.sciencedirect.com/science/article/pii/S1878535221005839 https://doi.org/10.1016/j.arabjc.2021.103568 https://doi.org/10.1016/j.arabjc.2021.103568 |
| spellingShingle | RC254-282 Neoplasms. Tumors. Oncology Including cancer and carcinogens Nabo Sun Mohammad Javed Ansari Ng, Andrew Kay Lup Masoud Javan Alireza Soltani Seyed Reza Khandoozi Ali Arian Nia Samaneh Tavassoli Md Lutfor Rahman Mohd Sani Sarjadi Shaheen M. Sarkar Su, Chia-Hung Hoang Chinh Nguyen Improved anti-inflammatory and anticancer properties of celecoxib loaded zinc oxide and magnesium oxide nanoclusters: A molecular docking and density functional theory simulation |
| title | Improved anti-inflammatory and anticancer properties of celecoxib loaded zinc oxide and magnesium oxide nanoclusters: A molecular docking and density functional theory simulation |
| title_full | Improved anti-inflammatory and anticancer properties of celecoxib loaded zinc oxide and magnesium oxide nanoclusters: A molecular docking and density functional theory simulation |
| title_fullStr | Improved anti-inflammatory and anticancer properties of celecoxib loaded zinc oxide and magnesium oxide nanoclusters: A molecular docking and density functional theory simulation |
| title_full_unstemmed | Improved anti-inflammatory and anticancer properties of celecoxib loaded zinc oxide and magnesium oxide nanoclusters: A molecular docking and density functional theory simulation |
| title_short | Improved anti-inflammatory and anticancer properties of celecoxib loaded zinc oxide and magnesium oxide nanoclusters: A molecular docking and density functional theory simulation |
| title_sort | improved anti inflammatory and anticancer properties of celecoxib loaded zinc oxide and magnesium oxide nanoclusters a molecular docking and density functional theory simulation |
| topic | RC254-282 Neoplasms. Tumors. Oncology Including cancer and carcinogens |
| url | https://eprints.ums.edu.my/id/eprint/32180/4/Improved%20anti-inflammatory%20and%20anticancer%20properties%20of%20celecoxib%20loaded%20zinc%20oxide%20and%20magnesium%20oxide%20nanoclusters_%20A%20molecular%20docking%20and%20density%20functional%20theory%20simulation_ABSTRACT.pdf https://eprints.ums.edu.my/id/eprint/32180/1/Improved%20anti-inflammatory%20and%20anticancer%20properties%20of%20celecoxib%20loaded%20zinc%20oxide%20and%20magnesium%20oxide%20nanoclusters_%20A%20molecular%20docking%20and%20density%20functional%20theory%20simulation.pdf |
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