The identification of bioactive compounds from turbinaria ornata (Turner) J. Agaradh and computational studies

Abstract

Aim/Background: The present work was carried out to identify some of the bioactive components present in the Brown seaweed Turbinaria ornata by GC-MS technique, and to ascertain its medicinal properties. Materials and Methods: GC-MS analysis of some of the potent volatile constituents present in the pet ether of Turbinaria ornata was performed. MD simulations were performed for complex structures of human secretory PLA2 and P38 kinase. GC-MS chromatogram showed peaks indicating the presence of various compounds of interest. The interpretation of the mass spectrum of GC-MS was done using the Database of Indian Institute of Crop Processing Technology (IICPT). Twenty compounds were identified in pet ether extract of Turbinaria ornata. All 20 compounds were screened using PASS online activity prediction server, for the possession of anti-inflammatory potency and the selected target proteins were subjected to molecular docking studies. MD simulations were also performed for the top listed compound 16 which was identified from D3P extract (2,3-Diphenylcyclopropyl)methyl phenyl sulfoxide, trans-). Similarly, the complex structure of PLA2 (phospho-ethanolamine, PE) and P38 kinase (3-(2-pyridine-4-ylethyl)-1H-indole) were simulated for comparative study. Results and Conclusion: Based on the in silico results, the binding affinities for compounds of T. ornata were judged against known standards for its capability to restrain inflammation and to promote possibility for scheming potential antiinflammatory lead from natural compounds were discussed.