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All Journal Farmasains : Jurnal Farmasi dan Ilmu Kesehatan Biology, Medicine, & Natural Product Chemistry Jurnal Kimia Riset Jurnal Zarah Jurnal Abdimas BSI: Jurnal Pengabdian Kepada Masyarakat JOPS (Journal Of Pharmacy and Science) JFIOnline Jurnal Ilmu Kefarmasian Indonesia Jurnal Jamu Indonesia Journal of Applied Engineering and Technological Science (JAETS) JURNAL PENDIDIKAN, SAINS DAN TEKNOLOGI Jurnal Sains dan Edukasi Sains Community Empowerment Jurnal Pengabdian Masyarakat Indonesia East Asian Journal of Multidisciplinary Research (EAJMR) Gemakes: Jurnal Pengabdian Kepada Masyarakat Magistrorum et Scholarium: Jurnal Pengabdian Masyarakat Capacitarea : Jurnal Pengabdian Kepada Masyarakat Abdi Implementasi Pancasila: Jurnal Pengabdian kepada Masyarakat Jurnal Farmasi Indonesia Journal of Natural Product for Degenerative Diseases Indonesian Journal of Jamu
Mulatsari, Esti
Universitas Pancasila
Agriculture, Biological Sciences & Forestry Arts Humanities Biochemistry, Genetics & Molecular Biology Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Control & Systems Engineering Decision Sciences, Operations Research & Management Economics, Econometrics & Finance Education Electrical & Electronics Engineering Engineering Environmental Science Health Professions Immunology & microbiology Industrial & Manufacturing Engineering Languange, Linguistic, Communication & Media Law, Crime, Criminology & Criminal Justice Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Nursing Physics Public Health Social Sciences Other

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In Silico Exploration of Orthosiphon stamineus Compounds as Potential Angiotensin Receptor Blockers for Hypertension Therapy Prasetiyo, Andri; Indriani, Aqilah Idelia; Ramadhani, Karina Natasya; Natthawani, Amitta; Ramadhan, Islami Al-Kaffah; Yogaswara, Amira Thufailla; Audrey, Cresentia; Mulatsari, Esti; Mumpuni, Esti; Zahra, Nurulita Az
Jurnal Jamu Indonesia Vol. 10 No. 3 (2025): Jurnal Jamu Indonesia
Publisher : Tropical Biopharmaca Research Center, IPB University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29244/jji.v10i3.370

Abstract

Orthosiphon stamineus has demonstrated antihypertensive potential, but the specific bioactive compounds involved remain unclear. This study aimed to evaluate selected phytochemicals from O. stamineus as angiotensin receptor blockers (ARBs) targeting protein 4ZUD using in-silico methods. Molecular docking was conducted to assess binding affinity, while ADMET analysis evaluated pharmacokinetics and toxicity. Salvianolic acid E showed the strongest binding affinity with a rerank score of −134.02 kcal/mol, surpassing olmesartan (−124.52 kcal/mol). Key interactions were observed with amino acid residues Arg167, Tyr92, and Asp281. ADMET predictions revealed that Salvianolic acid E has good aqueous solubility, moderate intestinal absorption (HIA 45.99%), and low membrane permeability (Caco-2 < 0.4). It does not inhibit major cytochrome P450 isoenzymes and is predicted to be non-hepatotoxic, suggesting favorable safety and metabolic profiles. These findings highlight Salvianolic acid E as a promising phytochemical candidate for antihypertensive drug development.
Molecular structure similarity analysis using Tanimoto coefficient and its correlation analysis with Maltase-glucoamylase inhibitory activity of Nigella sativa’s compounds Andayani, Nurita; Mulatsari, Esti
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.v2i1.7385

Abstract

Nigella sativa is one of the medicinal plants that are efficacious for treating diabetes mellitus. Diabetes mellitus is a chronic metabolic disorder characterized by hyperglycemia due to damage of insulin action, insulin production, and/or both. In this study, the molecular structure similarity analysis of the compounds in Nigella sativa to acarbose and the correlation analysis of the similarity with its activity as antidiabetic with the mechanism of maltase glucoamylase (MGAM) inhibition was carried out. Similarity analysis has been done used Tanimoto coefficient. The prediction of MGAM inhibitory activity has been done using molecular docking with molegro virtual docker. The Kaempferol 3-glucosyl-(1-2)-galactosyl-(1-2)-glucoside; (S)-2,3-Epoxysqualene; Quercetin 3-glucosyl-(1-2)-galactosyl-(1-2)-glucoside; Oleic Acid has activity as an inhibitor of MGAM with rerank score -107.8770, -102.1760, -95.7338, -92.4246 respectively and these has Tanimoto score 0.426, 0.319, 0.413, 0.357 respectively. The correlation analysis obtained that there is a significant relationship between the Tanimoto Coefficient and Rerank Score with the opposite relationship because the correlation value is negative. Greater the degree of molecular structure similarity of Nigella sativa’s compounds to acarbose more likely has the similar biological activity as MGAM inhibitory
Penapisan Virtual Senyawa–Senyawa dalam Famili Zingiberaeae sebagai Antiinflamasi Menggunakan Protokol EE_COX2_V.1.0 Mulatsari, Esti; Mumpuni, Esti; Sandayu, Feriza
Jurnal Jamu Indonesia Vol. 2 No. 2 (2017): Jurnal Jamu Indonesia
Publisher : Tropical Biopharmaca Research Center, IPB University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29244/jji.v2i2.33

Abstract

Berbagai penelitian tentang sifat-sifat anti-inflamasi dan anti-kanker dari berbagai senyawa dalam tanaman familia Zingiberaceae telah dilakukan baik secara in vivo maupun in vitro. Enzim yang diinduksi dan diekspresikan pada sel-sel inflamasi dan kanker dianggap sebagai target obat yang ideal untuk menghambat peradangan dan tumorgenesis, salah satunya adalah enzim siklooksigenase-2 (COX-2). Dalam penelitian ini telah dilakukan penapisan virtual senyawa dalam tanaman Kaemferia galanga, Curcuma domestica Val., Zingiber officinale dan Curcuma xanthorrhiza. Tujuan dari penelitian ini adalah untuk mengetahui aktivitas senyawa-senyawa tersebut sebagai penghambat enzim COX-2 secara in-silico. Penelitian ini menggunakan EE_COX2_V.1.0, protokol Structure Based Virtual Screening (SBVS) yang telah divalidasi oleh Mumpuni et al. 2014. Protokol EE_COX2_V.1.0 menggunakan berbagai aplikasi terintegrasi seperti SPORES, PLANTS, BkChem, OpenBabel dan PyMOL. Elusidasi moda ikatan dilakukan terhadap senyawa representatif aktif dan tidak aktif untuk melihat interaksi asam amino dalam binding site senyawa. Berdasarkan skor ChemPLP sebagai hasil dari simulasi docking yang dilakukan pada 27 senyawa, ada 3 senyawa yang berpotensi aktif dalam menghambat COX-2, senyawa tersebut antara lain 2-butil-3- (4-metoksifenil) -2- asam propenoat dengan 6 residu asam amino aktif, 6-shogaol dengan 10 residu asam amino aktif dan desmetoksikurkumin dengan 4 residu asam amino yang aktif.
In Silico Analysis of Antiviral Activity of Analog Curcumin Compounds Mulatsari, Esti; Martati, Titiek; Mumpuni, Esti; Dewi, Nidya Luciana
Jurnal Jamu Indonesia Vol. 5 No. 3 (2020): Jurnal Jamu Indonesia
Publisher : Tropical Biopharmaca Research Center, IPB University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29244/jji.v5i3.173

Abstract

Some studies state that curcumin analog compounds can improve the bioavailability and biological activity of curcumin. One of the methods to predict the bioactivity of curcumin was computational using molecular docking method. This study has done bioactivity tests of curcumin analog compounds as antiviral using the molecular docking method with the software used are PLANTS, YASARA, MarvinSketch, and Pymol for visualization. This study used analog curcumin compounds derived from previous research. This study used five different viral reseptor types. The maraviroc, docosanol, ribavirin, and zanamivir were used as compound control in this research. The validated target protein consists of 5 (five) receptors with PDB codes 1V2I, 4WEG, 2HWI, 2QAD, and 3ALP. Based on this research, compounds that are predicted active as antiviral on each receptors that are: 2,5-bis(3,5-ditertbutyl-4-hydroxy benzyl)cyclopentanone (1V2I), 1,7- diphenyl-1,6-heptadiene-3,5-dione (4WEG), 1,7-bis(3,4-dibenzyloxiphenyl)-1,6-heptadiene-3,5-dione (2HWI), and 2,5-bis(3,5-ditertbutyl-4-hydroxybenzyl)cyclopentanone (3ALP).
Co-Authors Achmad Daud, Rizqi Akbar Fandi Afifah F, Salsa Agus Purwanggana Agus Purwanggana Alifah Wardah Zahiroh Andalucia, Rizka Andayani, Nurita Andika Muhammad Hidayat Andri Prasetiyo Andri Prasetyo Anggiyasari Anggiyasari Anisah Kholilah Arfin Ahsanul Ihsan Ath-Thobari, Jarir Audrey, Cresentia Chaerani Nisa, Chaerani Dewi, Nidya Luciana Dhani, Muhammad Diah Kartika Pratami Dian Ratih Laksmitawati Elisna Syahruddin Esti Mumpuni Esti Mumpuni Esti Mumpuni Esti Mumpuni Esti Mumpuni Esti Mumpuni, Esti Evi Susanti Fadillah, Almufti Fauzia Noprima Okta Feriza Sandayu Fitri Nurhayati Fitriyana, Aidina Gressty F Swandiny Gumilar Adhi Nugroho Hermawati, Lilik Hidayat, Andika Muhammad Ikhsan Ramadhan Indriani, Aqilah Idelia Intan Permata Sari intan permata sari Iqbal Ananda Taqwa James Ibrahim Juniarti, Asti Kevin Sandy Liliek Nurhidayati Makin, Wilfridus Resiama Martati, Titiek Maryanto, Kenny Mawijaya, Agus Moordiani Moordiani Nadira Zahra Salsabila Nathalia Perdhani Soemantri Natthawani, Amitta Nidya Luciana Dewi Noerfa, Tri Kumala Noviyantih, Noviyantih Nur Aisah Nurita Andayani Nurmayati, Adi Purwanggana, Agus R. Sapto Hendri Boedi Soesatyo Ramadhan, Islami Al-Kaffah Ramadhani, Karina Natasya Rasdianti, Putri Ratumakin, Monika Buka Kopon Reise Manninda Rhahmadini, Yahdi Thia Rizqya Cahya Handayani Roro Dyah Ayu Ryan Pratama S.Farm., M.Farm., Apt, Sondang Khairani Safi La'rosa Linson Queeny Sandayu, Feriza Sarah Zaidan Shirly Kumala Simanjuntak, Josua Donrio Siti Marsha Dyah Kusumaningtyas Siung, Chris Nicholas Stephanie, Adiva Syabriena, Tarra Taqwa, Iqbal Ananda Tri Kumala Noerfa Trisna Permadi Utami, Fajar Dwi Warni Warni, Warni Widiya Chourinisa Wina Libyawati, Wina Wutun, Maria Yuliana Nigun YATI SUMIYATI Yati Sumiyati, Yati Yogaswara, Amira Thufailla Yusi Anggriani Zahra Afifah Zahra, Nurulita Az