Journal
JOURNAL OF ETHNOPHARMACOLOGY
Volume 285, Issue -, Pages -Publisher
ELSEVIER IRELAND LTD
DOI: 10.1016/j.jep.2021.114900
Keywords
Anti-inflammatory activity; GC-MS; ADMET profile; Molecular docking; Molecular dynamic simulation; COX-2
Categories
Funding
- Ministry of Education, Government of the People's Republic of Bangladesh [LS2018756]
- ICT Ministry, Government of the People's Republic of Bangladesh [21-39]
- Research Cell, Jashore University of Science and Technology, Bangladesh [JUST/Research cell/FoBST-03/2020-21]
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Both experimental and computational studies have scientifically revealed the folklore uses of the experimental medicinal plants in inflammatory disorders. Three phytochemicals exhibited better competitive results than the conventional anti-inflammatory drug naproxen in molecular docking and molecular dynamics simulation studies. These findings suggest that N-(2-hydroxycyclohexyl)-4-methylbenzenesulfonamide, Benzeneethanamine, 2-fluoro-.beta., 3, 4-trihydroxy-N-isopropyl, and 3,5-di-tert-butylphenol could be potential leads for COX-2 inhibitors.
Ethnopharmacological relevance: Medicinal plants are sources of chemical treasures that can be used in treatment of different diseases, including inflammatory disorders. Traditionally, Heritiera littoralis, Ceriops decandra, Ligustrum sinense, and Polyscias scutellaria are used to treat pain, hepatitis, breast inflammation. The present research was designed to explore phytochemicals from the ethanol extracts of H. littoralis, C. decandra, L. sinense, and P. scutellaria to discern the possible pharmacophore (s) in the treatment of inflammatory disorders.Material and methods: The chemical compounds of experimental plants were identified through GC-MS analysis. Furthermore, in-vitro anti-inflammatory activity was assessed in human erythrocytes and an in-silico study was appraised against COX-2.Results: The experimental extracts totally revealed 77 compounds in GC-MS analysis and all the extracts showed anti-inflammatory activity in in-vitro assays. The most favorable phytochemicals as anti-inflammatory agents were selected via ADMET profiling and molecular docking with specific protein of the COX-2 enzyme. Molecular dynamics simulation (MDS) confirmed the stability of the selected natural compound at the binding site of the protein. Three phytochemicals exhibited the better competitive result than the conventional anti-inflammatory drug naproxen in molecular docking and MDS studies.Conclusion: Both experimental and computational studies have scientifically revealed the folklore uses of the experimental medicinal plants in inflammatory disorders. Overall, N-(2-hydroxycyclohexyl)-4-methylbenzenesulfonamide (PubChem CID: 575170); Benzeneethanamine, 2-fluoro-. beta., 3, 4-trihydroxy-N-isopropyl (PubChem CID: 547892); and 3,5-di-tert-butylphenol (PubChem CID: 70825) could be the potential leads for COX-2 inhibitor for further evaluation of drug-likeliness.
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