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

Abstract

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 17β-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.

Marsilea crenata ethanol extract prevents monosodium glutamate adverse effects on the serum levels of reproductive hormones, sperm quality, and testis histology in male rats

“…M. crenata contains a high phytoestrogens compound (e.g., lignans, stilbene, coumestans, coumarin, dihydrochalcone, triterpenoids, and flavones) [22,23]. M. crenata also contains a high amount of antioxidants, including flavonoids, genistein, and daidzein isoflavones, and Vitamin C [24][25][26]. The flavonoids contained in M. crenata prevent membranes from damages caused by free radicals [27].…”

“…M . crenata also contains a high amount of antioxidants, including flavonoids, genistein, and daidzein isoflavones, and Vitamin C [ 24 - 26 ]. The flavonoids contained in M .…”

Effect of Chrysophyllum cainito L. Leaves on Bone Formation In Vivo and In Silico

“…The absence of interaction between the compound and its 475 residues will cause the blend to act as a 17β-estradiol antagonist. 47 However, the activity in increasing bone density was the effect of a single compound alone. Due to the multi-compounds content in 90% ethanol extract of C. cainito leaves, the activity arose because of the synergistic effect of several blends at once in the form of a multitarget receptor mechanism.…”

Analisis Kandungan Logam Berat Cd, Hg, dan Pb Daun Semanggi (Marsilea crenata Presl.) di Desa Semen, Kecamatan Pagu, Kabupaten Kediri

“…Ekstrak etanol 96% ethanol dan fraksi n-butanol dari M. crenata juga memiliki aktivitas antineuroinflamasi, salah satu penyebab neuroinflamasi disebabkan oleh defisiensi estrogen pada wanita menopause [4] [5]. Pada simulasi molecular docking senyawa dari ekstrak etanol 96% M. crenata terdapat tiga senyawa yang dipredisi memiliki aktivitas anti-infalmasi yang sama dengan 17β-estradiol, senyawa tersebut merupakan prochlorperazine, 12-Aminododecanoic acid, and 1-methyl-2-[(4-methylpiperazin1yl)methyl]benzimidaol-5-amine hydrochloride [6].…”