Metabolite Profiling of 96% Ethanol Extract from Marsilea crenata Presl. Leaves Using UPLC-QToF-MS/MS and Anti-Neuroinflammatory Predicition Activity with Molecular Docking

Burhan Ma’arif (Doctoral Program of Pharmaceutical Sciences, Department of Pharmacognosy and Phytochemistry, Faculty of Pharmacy, Universitas Airlangga, Surabaya, Indonesia)
Denis (Department of Pharmacy, Faculty of Medicine and Health Science, Maulana Malik Ibrahim State Islamic University, Malang, Indonesia)
Arief Suryadinata (Department of Pharmacy, Faculty of Medicine and Health Science, Maulana Malik Ibrahim State Islamic University, Malang, Indonesia)
Artabah (Department of Pharmacy, Faculty of Health Science, University of Muhammadiyah, Malang, Indonesia)
Hening Laswati (Department of Physical Medicine and Rehabilitation, Faculty of Medicine, Universitas Airlangga, Surabaya, Indonesia)
Mangestuti Agil (Department of Pharmacognocy and Phytochemistry, Faculty of Pharmacy, Universitas Airlangga, Surabaya, Indonesia)

Journal of Tropical Pharmacy and Chemistry
Vol. 4 No. 6 (2019): J. Trop. Pharm. Chem.

Phytoestrogen is a group of compounds that can replace the estrogen function in the body. One of its roles was as anti-neuroinflammatory by inhibiting the microglia M1 polarity activation. Marsilea crenata Presl. is a plant that suspected to contain phytoestrogens. The aim of this research was to determine the metabolite profile of 96% ethanol extract of M. crenata using UPLC-QToF-MS/MS, and prediction the anti-neuroinflammatory activity of compounds with molecular docking. 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 result of metabolite profiling shows a total 59 compounds in both DCM and methanol. Molecular docking was done with Autodock 4.2.6. After being analyzed, there are 3 compounds that are predicted to have activities similar to 17?-estradiol, they are prochlorperazine, 12-Aminododecanoic acid, and 1-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidaol-5-amine hydrochloride. The results showed that the three compounds were predicted to be phytoestrogen compounds from M. crenata leaves, which have potential as anti-neuroinflammatory.