Antineuroinflammatory Properties of Compounds from Ethyl Acetate Fraction of Marsilea crenata C. Presl. Against Toll-Like Receptor 2 (3A7B) In Silico
Abstract
Parkinson's disease (PD) can be triggered by overactive TLR2 due to α-synuclein abnormalities and aggregation. Marsilea crenata C. Presl. leaves inhibit neuroinflammatory progression. This study aimed to predict the antineuroinflammatory activity of M. crenata leaves with TLR2 (ID 3A7B) in an in silico study. The list of chemicals was collected through metabolite profiling with UPLC-QToF MS/MS, then analyzed for physicochemical properties using SwissADME and toxicity using the ProTox II online program. This analysis confirmed the molecule's safety for therapeutic use. ChemDraw 12.0 was used to build metabolite-profiled compounds. Avogadro 1.2.0 was utilized to optimize geometry, while PyRx 0.8 was used for Autodock Vina molecular docking. Agonist-TLR2 interactions were examined using docking results from Biovia Discovery Studio 2021. Tethering is valid; the program can be used because the RMSD is less than 2. The results showed that 6 of the 84 metabolite-profiled compounds were antagonistic to 3A7B and shared similar pharmacophore distances and amino acid linkages with N-acetyl-D-glucosamine, a native ligand of 3A7B. By binding to TLR2, the compounds from the ethyl acetate fraction of M. crenata leaves may potentially inhibit PD progression.
References
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Ma’arif, B., Mirza, D. M., Suryadinata, A., Muchlisin, M. A., & Agil, M. (2019). Metabolite Profiling of 96% Ethanol Extract from Marsilea crenata Presl. Leaves Using UPLC-QToF-MS/MS and Anti-Neuroinflammatory Predicition Activity with Molecular Docking. Journal of Tropical Pharmacy and Chemistry, 4(6), 261-270. https://doi.org/10.25026/jtpc.v4i6.213
Ma’arif, B. (2020). Aktivitas Antineuroinflamasi Ekstrak dan Fraksi Daun Semanggi (M. crenata Presl.) terhadap sel Mikroglia HMC3. Disertasi. Surabaya: Universitas Airlangga.
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Ma'arif, B., Agil, M., & Laswati, H. (2020b). The Enhancement of Arg1 and Activated ERβ Expression in Microglia HMC3 by Induction of 96% Ethanol Extract of Marsilea crenata Presl. Leaves. Journal of Basic and Clinical Physiology and Pharmacology, 30(6), 20190284. https://doi.org/10.1515/jbcpp-2019-0284
Ma’arif, B., Muslikh, F. A., Fihuda, D. A. P., Syarifuddin, S., & Fauziyah, B. (2021a). Prediction of Compounds from 96% Ethanol Extract of Marsilea crenata Presl. Leaves in Increasing Estrogen Receptor-α Activation. Proceedings of International Pharmacy Ulul Albab Conference and Seminar (PLANAR), 1, 67-76. https://doi.org/10.18860/planar.v1i0.1461
Ma'arif, B., Muslikh, F. A., Anggraini, W., Taek, M. M., Laswati, H., & Agil, M. (2021b). In vitro Anti-Neuroinflammatory Effect of Genistein (4', 5, 7-trihydroxyisoflavone) on Microglia HMC3 Cell Line, and In Silico Evaluation of its Interaction with Estrogen Receptor-β. International Journal of Applied Pharmaceutics, 13(4), 183-187. https://doi.org/10.22159/IJAP.2021.V13S4.43855
Ma'arif, B., Aminullah, M., Saidah, N. L., Muslikh, F. A., Rahmawati, A., Indrawijaya, Y. Y. A., et al. (2021). Prediction of antiosteoporosis Activity of Thirty-Nine Phytoestrogen Compounds in Estrogen Receptor-Dependent Manner Through In Silico Approach. Tropical Journal of Natural Product Research, 5(10), 1727-1734. http://dx.doi.org/10.26538/tjnpr/v5i10.6
Ma’arif, B., Muslikh, F. A., Najib, L. A., Atmaja, R. R. D., & Dianti, M. R. (2021d). In Silico Antiosteoporosis Activity of 96% Ethanol Extract of Chrysophyllum cainito L. Leaves. Proceedings of International Pharmacy Ulul Albab Conference and Seminar (PLANAR), 1, 61-66. https://doi.org/10.18860/planar.v1i0.1460
Ma'arif, B., Fihuda, D. A. P., Muslikh, F. A., Syarifuddin, S., Fauziyah, B., Sari, D. P., et al. (2022a). Studi In Silico Penghambatan Aktivasi TLR2 Ekstrak Etanol Daun Semanggi (Marsilea crenata Presl.). Jurnal Tumbuhan Obat Indonesia, 15(1), 31-40. https://doi.org/10.22435/jtoi.v15i1.5792
Ma'arif, B., Muslikh, F. A., Amalia, D., Mahardiani, A., Muchlasi, L. A., Riwanti, P., et al. (2022b). Metabolite Profiling of the Environmental-Controlled Growth of Marsilea crenata Presl. and Its In Vitro and In Silico Antineuroinflammatory Properties. Borneo Journal of Pharmacy, 5(3):209-228. https://doi.org/10.33084/bjop.v5i3.3262
Ma’arif, B., Muslikh, F. A., Guhir, A. M., Fitri, H., Najib, L. A., Salmasfattah, N., et al. (2022d). Efek Penurunan Ekspresi MHCII Pada Sel Mikroglia HMC3 Teraktivasi M1 Polarity Oleh Fraksi n-Heksana dan Etil Asetat Daun Semanggi (Marsilea crenata Presl.). Journal Pharmasci (Journal of Pharmacy and Science), 7(1), 35-41. https://doi.org/10.53342/pharmasci.v7i1.271
Ma'arif, B., Suryanto, S., Muslikh, F. A., Suryadinata, A., & Fauziyah, B. (2022c). Systematic Review: Anti-Osteoporosis Potential Activities Of Phytoestrogen Compounds In Chrysophyllum cainito L., Elaeis guineensis Jacq., Lannea acida Rich., Marsilea crenata Presl., and Medicago sativa L. Jurnal Farmasi Sains dan Komunitas (Journal of Pharmaceutical Sciences and Community), 19(1), 41-52. https://doi.org/10.24071/jpsc.003166
Ma'arif, B., Maimunah, S., Muslikh, F. A., Saidah, N. L., Fihuda, D. A., Khotimah, H., et al. (2022e). Efek Ekstrak Daun Marsilea crenata Presl. pada Aktivitas Lokomotor Ikan Zebra. FARMASIS: Jurnal Sains Farmasi, 3(1), 18-24. https://doi.org/10.36456/farmasis.v3i1.5389
Ma'arif, B., Muslikh, F. A., Fihuda, D. A. P., Khotimah, H., Taek, M. M., & Agil, M. (2022f). The Effect of Ethanol Extract of Marsilea crenata Presley Leaves on Rotenone-Induced Zebrafish Locomotor Activity. Jurnal Farmasi Sains dan Komunitas (Journal of Pharmaceutical Sciences and Community), 19(2), 87-92. https://doi.org/10.24071/jpsc.004576
Makatita, F. A., Wardhani, R., & Nuraini. (2020). Riset In Silico dalam Pengembangan Sains di Bidang Pendidikan, Studi Kasus: Analisis Potensi Cendana Sebagai Agen Anti-Aging', Jurnal Sosial, Budaya dan Sains (ABDI), 2(1), 33–39.
Martin Y. C. (2005). A Bioavailability Score. Journal of Medicinal Chemistry, 48(9), 3164–3170. https://doi.org/10.1021/jm0492002
Mizuno, T. (2015) Neuron-Microglia Interaction in Neuroinflammation. Clinical and Experimental Neuroimmunology, 6(3), 225–231. https://doi.org/10.1111/cen3.12228
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Published
2022-12-05
How to Cite
MA’ARIF, Burhan et al.
Antineuroinflammatory Properties of Compounds from Ethyl Acetate Fraction of Marsilea crenata C. Presl. Against Toll-Like Receptor 2 (3A7B) In Silico.
Proceedings of International Pharmacy Ulul Albab Conference and Seminar (PLANAR), [S.l.], v. 2, p. 8-20, dec. 2022.
ISSN 2827-7848.
Available at: <http://conferences.uin-malang.ac.id/index.php/planar/article/view/1831>. Date accessed: 20 apr. 2024.
doi: https://doi.org/10.18860/planar.v2i0.1831.
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