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All Journal Indonesian Journal of Conservation JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA Jurnal Kimia Riset Jurnal Fitofarmaka Indonesia Jurnal Penjaskesrek CARADDE: Jurnal Pengabdian Kepada Masyarakat Jurnal Ilmu Kefarmasian Indonesia Jurnal Jamu Indonesia Pharmacoscript Jurnal Farmamedika (Pharmamedica Journal) SULUH: Jurnal Abdimas Indonesia Natural Research Pharmaceutical Journal (INRPJ) Lumbung Farmasi : Jurnal Ilmu Kefarmasian PROFICIO: Jurnal Pengabdian Masyarakat Pharmaceutical And Biomedical Sciences Journal (PBSJ) Capacitarea : Jurnal Pengabdian Kepada Masyarakat Abdi Implementasi Pancasila: Jurnal Pengabdian kepada Masyarakat Ranah Research : Journal of Multidisciplinary Research and Development Jurnal Ilmiah Multidisiplin Indonesia Jurnal Ilmiah Farmasi Simplisia Aktual : Jurnal Pengabdian Kepada Masyarakat Jurnal Kesehatan Bakti Tunas Husada Journal of Natural Product for Degenerative Diseases Indonesian Journal of Jamu
Andri Prasetiyo
Universitas Pancasila
Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Control & Systems Engineering Decision Sciences, Operations Research & Management Earth & Planetary Sciences Economics, Econometrics & Finance Education Engineering Environmental Science Health Professions Immunology & microbiology Languange, Linguistic, Communication & Media Law, Crime, Criminology & Criminal Justice Library & Information Science Medicine & Pharmacology Nursing Physics Public Health Social Sciences Transportation Other

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Studi Molecular Docking dan Prediksi Toksisitas Senyawa Kimia dari Salvia officinalis sebagai Antidiabetes Panca Bayu Chandra, Pra; Siswandono, Siswandono; Prasetiyo, Andri; Mumpuni, Esti; Aey Fadilah, Yasin; Sari Dewi, Rika
JURNAL ILMIAH FARMASI SIMPLISIA Vol. 5 No. 2 (2025): Desember 2025
Publisher : Jurusan Farmasi, Politeknik Kesehatan Kementerian Kesehatan Aceh

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.30867/jifs.v5i2.866

Abstract

Salvia officinalis digunakan secara luas sebagai obat tradisional untuk pengobatan diabetes tetapi mekanisme kerjanya masih belum jelas. Penelitian bertujuan memprediksi senyawa dalam Salvia officinalis yang berkhasiat sebagai antidiabetes secara in-silico dengan menggunakan perangkat lunak Molegro Virtual Docking. Docking dilakukan terhadap 17 senyawa uji dalam Salvia officinalis yaitu (-)-Camphor, (-)-Epicatechin, (3R)-Linalyl diphosphate, (E)-p-Coumaric acid, 1-Hydroxypinoresionol 1-glucoside, 3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid, 5,7,3’,4’-Tetrahydroxyflavone, Apigenin, Borneol, Carnosolic acid, Gallocatechin 3-O-gallate, Geranyl diphosphate, Limonene, Methyl 2-[bis(2,2,2-trifluoroethoxy)phosphory]propanoate, Octadecanoic acid, Rosmadial, dan Rosmanol dengan reseptor peroxisome proliferator activated gamma (PDB: 3K8S) serta senyawa pembanding Pioglitazone HCl. Dari 17 senyawa uji, Gallocatechin 3-O-gallate diprediksi memiliki aktivitas sebagai antidiabetes yang bekerja pada peroxisome proliferator activated gamma dengan nilai rerank score -135.132 kcal/mol dengan aktivitas lebih baik dibandingkan obat Pioglitazone HCl. Gallocatechin 3-O-gallate diprediksi pada toksisitas berdasarkan AMES (mutagenik), Max. Tolerated Dose (human) (maximum recommended therapeutic dose atau MRTD rendah), oral rat acute toxicity (LD50) (tidak toksik), oral rat chronic toxicity (LOAEL) 4.209 (log dosis terendah yang bisa menimbulkan efek samping 4.209 mg/kg BB/hari), tidak hepatotoksis dan tidak menimbulkan sensitisasi pada kulit
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 Yeni Aprilia Aey Fadilah, Yasin Ahmad Nuruhidin Armanjaya, Satria Audrey, Cresentia Bambang Pontjo Priosoeryanto Bastian, Arif Alexander Bella Rofi Bungsudi Desi Nadya Aulena Dhani, Muhammad Elvi Sahri Maulinda Esti Mumpuni Esti Mumpuni Esti Mumpuni, Esti Evi Susanti Fadlu Rachman Fitry Angger Pangestu Gayatri Indah Pramesti Gumay, Jovana Renaldy Haikal Shaquille Hutagaol, Lungguk Indriani, Aqilah Idelia Julian Rahmat Lalu Sanik Wahyu Fadil Amrulloh Lidya Luziana Lilik Sulastri Lilik Sulastri LUNGGUK HUTAGAOL Lungguk Hutagaol Marlien Bokko Martati, Titiek Mawijaya, Agus Megawati Megawati Muhamad Yamin Muhamad Yamin Muhammad Yamin Muhammad Zulfadhli Mulatsari, Esti Nabila Prihantini Khairunnisa Natthawani, Amitta Nawasiah, Nana Novi Yantih Noviyantih, Noviyantih Nuraini Harmastuti Nurmala Ahmar Nuruhidin, Ahmad Panca Bayu Chandra, Pra Pratama, Rendy Yudha Putri Windari Saputra Rachman, Fadlu Rachmi Ridho Rahmat, Ayi Rakhmat Ramdhani Alwie Ramadhan, Islami Al-Kaffah Ramadhani, Karina Natasya Raymond R. Tjandrawinata Rhahmadini, Yahdi Thia Rini Agustia Risna Rosmiyati Saeful Amin Saeful Amin Salsabila Adlina Saputra, Putri Windari Sarah Annisaa Nurwan Sari Dewi, Rika Sari, Felinda Sekar Harsti Rahmadhani Shirly Kumala Simanjuntak, Josua Donrio Siswandono, Siswandono Sofyan Ramani Syaifurrohman, Amir Syamsudin Abdillah Syifa Aulia Taqwa, Iqbal Ananda Titiek Martati Ulfa Isni Kurnia Utami, Santi Yanuarti Vino Soaduon Simanjuntak Winana Kartika Dewi Wiwi Winarti Wiwi Winarti Yogaswara, Amira Thufailla Zahra, Nurulita Az Zainur Rahman Hakim Ziko Fajar Ramadhan, Ziko Fajar