In silico analysis of phytochemical compounds in ethyl acetate fraction of semanggi (Marsilea crenata Presl.) leaves as neuroprotective agent

Abstract

Objective: Phytoestrogen is a group of compounds that can replace the estrogen function in the body. One of its roles was as neuroprotective with anti-neuroinflammatory mechanism, by inhibiting classical pathway activation of microglia cell. Marsilea crenata Presl. is a plant that suspected to contain phytoestrogens. The aim of this research was to determine the metabolite profile of ethyl acetate fraction of M. crenata using UPLC-QToF-MS/MS, and prediction the anti-neuroinflammatory activity of compounds with molecular docking. Methods: The 100 ppm of 96% ethanol extract in DCM and methanol were injected 5 µl each into the UPLC-QToF-MS/MS, and then analyzed by Masslynx 4.1 software to determine the compounds. The compounds from metabolite profiling then prepared with SwissADME webtool and Avogadro 1.90.0 software, molecular docking was done using Autodock Vina and Biovia Discovery Studio Visualizer. Results: The result of metabolite profiling shows a total 128 compounds in both DCM and methanol. The molecular docking results showed that the seven compounds were predicted to be phytoestrogen compounds, there are 7 compounds that are predicted to have activities similar to 17s-estradiol, they are 11-Aminoundecanoic acid, dopamantine, naxagolide, 1,1'-(Decylimino)di(2-propanol), 3-(Hexadecylamino)-1,2-propanediol, 2-Chloro-4-(1H-imidazol-1-yl)-6-(1-piperidinyl)-1,3,5-triazine, and Jasmolone. Conclusion: The compounds of ethyl acetate fraction from M. crenata were predicted have similar activities to 17s-estradiol to be phytoestrogen compounds, which have potential as anti-neuroinflammatory.