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Rachmi Ridho
Universitas Gunadarma
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Civil Engineering, Building, Construction & Architecture Computer Science & IT Earth & Planetary Sciences Health Professions Languange, Linguistic, Communication & Media Medicine & Pharmacology Public Health Social Sciences

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In Silico Studies: Stigmastan-3,6-dione in the Ethyl Acetate Fraction of Momordica charantia L Fruit has immunostimulant and anti-inflammatory activity Rachmi Ridho; Bambang Pontjo Priosoeryanto; Esti Mumpuni; Andri Prasetiyo; Syamsudin Abdillah
Journal of Natural Product for Degenerative Diseases Vol. 2 No. 1 (2024): JNPDD September
Publisher : Faculty of Pharmacy Universitas Pancasila

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.58511/jnpdd.v2i1.6865

Abstract

Momordica charantia L fruit provides an immunomodulatory effect by stimulating certain components of the body's immune system. Bioactive phytochemicals from M. charantia L function as anti-inflammatory agents by reducing levels of pro-inflammatory cytokine secretion including IL-1, IL-6, IL-8, TNF-α, NF-kB. This research looks at the insilico mechanism of action of the active ingredient of the EtOAc fraction of M. charantia L fruit as an immunostimulant and anti-inflammatory. The materials and methods used were an Intel Core i7 10 Th Gen laptop, Chem Office Professional 17.1, Chem 2D, Chem 3D software, PDB code (6W9K) and ligand (TUA), Stigmastan-3,6 dione (C29H48O2) from the EtOAc fraction of fruit M. charantia L was docked using MVD software, RMSD and RMSF values ​​were viewed using Yasara Software, pkCSM online tool to predict compound toxicity, toxicity prediction (LD50) was used by Protox online tool. The results of molecular docking of standard compounds, namely Methylprednisolone and Prednisolone and Stigmastan-3,6-dione, have Rerank Score values of -120.62, -121.47, -79.50, respectively. The lower the Rerank score value, the lower the binding energy between the protein and the ligand, causing the protein and ligand bonds to be more stable and it is predicted that the activity of the compound will be greater. The movement of RMSD values ​​between 0.6-1.9 Å for the 3 (three) compounds, is still within stable limits and does not undergo conformation. The RMSF value of the 3 (three) compounds has the same amino acid residue pattern. The insilico toxicity prediction for the 3 (three) compounds is still within safe limits. The EtOAc fraction of M. charantia L fruit with the active compound Stigmastan-3,6-Dione in its mechanism of action in silico shows activity as an anti-inflammatory and immunostimulant that works on the NF-kB pathway.
Co-Authors ade rahmawati Aisyah Aisyah Aji Sukarno Andri Prasetiyo Ardi Sandriya Arianta, Harits Atika Aris Budi Setyawan Bagus Nurcahyo Bambang Pontjo Priosoeryanto Budi Santosa Ditiya Himawati Elisa Issusilaningtyas Esti Mumpuni Eva Harlina Gunanti . Hani Harlan Harits Atika Ariyanta HARYONO Ines Octaviana Daeli Joko Utomo Lanniari, Nafrina Lasminiasih Lina Noviyanti Sutardi Masyithah, Lathvi Mika Tri Kumala Swandari Nainggolan, Hotlina Okabayashi, Tamaki Oktavilantika, Dina Melia Prihandoko Putu Angga Wiradana Putu Eka Sudaryatma Retno Wulansari Rina Sugiarti Riski Rostantinata Riski Rostantinata Robiatul Adawiyah Rostantinata, Riski Setyawati, Dyah Mieta Sri Nawangsari Stanty Aufia Rahmat Surachmi Setiyaningsih Suzana, Dona Syamsudin Abdillah Syifa Auliani Tertio Kunto Dewo Waras Nurcholis Wardoyo