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All Journal Journal of Tropical Life Science : International Journal of Theoretical, Experimental, and Applied Life Sciences Alchemy Jurnal Penelitian Kimia Biology, Medicine, & Natural Product Chemistry Jurnal Kimia Riset Jurnal Zarah JOPS (Journal Of Pharmacy and Science) JFIOnline Jurnal Ilmu Kefarmasian Indonesia Journal Syifa Sciences and Clinical Research (JSSCR) SANITAS: Jurnal Teknologi dan Seni Kesehatan JURNAL PENDIDIKAN, SAINS DAN TEKNOLOGI Binawan Student Journal Pharmaceutical And Biomedical Sciences Journal (PBSJ) Journal of Social Research Jurnal Ilmiah Farmasi Simplisia Journal of Natural Product for Degenerative Diseases Indonesian Journal of Jamu
Esti Mumpuni, Esti
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Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Decision Sciences, Operations Research & Management Economics, Econometrics & Finance Education Energy Environmental Science Health Professions Immunology & microbiology Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Public Health Social Sciences Other

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Andrographis paniculata Burm. F. in-silico analysis compounds that function as an insulin sensitizer therapy for type 2 diabetes via peroxisome proliferator activated gamma receptors (pparγ) receptor activator Pristiyantoro, Pristiyantoro; Siswandono, Siswandono; Mumpuni, Esti
JURNAL ILMU KEFARMASIAN INDONESIA Vol 23 No 1 (2025): JIFI
Publisher : Faculty of Pharmacy, Universitas Pancasila

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35814/jifi.v23i1.1651

Abstract

Type 2 diabetes mellitus (T2DM), characterized by insulin resistance, requires safer PPARγ-targeting therapies to overcome the limitations of current thiazolidinediones (e.g., hepatotoxicity of pioglitazone). Andrographis paniculata, a traditional medicinal plant, contains bioactive flavonoids with putative insulin-sensitizing effects, although their PPARγ binding mechanisms remain unexplored. This study conducted in silico screening of eight A. paniculata compounds against PPARγ (PDB:5Y2O) using: (1) molecular docking (Molegro Virtual Docker 2013.6.0.0) to calculate binding affinities (MolDock/Rerank scores) and hydrogen bond interactions; (2) physicochemical profiling (ChemDraw Ultra 22.2/Chem3D Ultra 22.2) for drug-likeness parameters; and (3) ADMET prediction (pkCSM) for pharmacokinetic and toxicity assessment, with pioglitazone as the positive control. The results showed that 5,4'-dihydroxy-7,8,2',3'-tetramethoxyflavone exhibited near-native binding (MolDock: -111.653 vs pioglitazone -137.994) with optimal ligand-receptor stabilization through strong hydrogen bonds (-7.840 kcal/mol) with Ser289, His323, and Tyr473, as well as hydrophobic interactions with Phe282 and Leu330. This compound also demonstrated better aqueous solubility (-3.404 vs -4.309 log mol/L; p<0.05) and a favorable safety profile (non-hepatotoxic, AMES-negative) despite lower Caco-2 permeability (0.141×10⁻⁶ cm/s). This study identifies 5,4'-dihydroxy-7,8,2',3'-tetramethoxyflavone as a lead PPARγ agonist from A. paniculata with enhanced safety and drug-like properties. The HBond score of -7.840 suggests improved target specificity compared to pioglitazone. In vitro validation of glucose uptake modulation is recommended to confirm its therapeutic potential.
In Silico Analysis of Bioactive Compounds in The Faloak (Sterculia quadrifida R. Br) Stem Bark to Identify Antidiabetic Activity Utami, Fajar Dwi; Achmad Daud, Rizqi Akbar Fandi; Nurmayati, Adi; Ratumakin, Monika Buka Kopon; Siung, Chris Nicholas; Stephanie, Adiva; Fadillah, Almufti; Mulatsari, Esti; Mumpuni, Esti; Prasetyo, Andri
Biology, Medicine, & Natural Product Chemistry Vol 14, No 1 (2025)
Publisher : Sunan Kalijaga State Islamic University & Society for Indonesian Biodiversity

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14421/biomedich.2025.141.177-184

Abstract

Sterculia quadrifida R. Br or known as the faloak plant is a typical plant originating from the East Nusa Tenggara region, Indonesia. This plant has long been used by local people in the treatment of diabetes. In vivo, bioactive compounds from the extract of stem bark Sterculia quadrifida R. Br have been reported to have antidiabetic activity. The present study aims to analyse the potential of bioactive compounds in the faloak stem bark as inhibitors of the enzymes ?-glucosidase, PPAR-?, SGLT2, and DPP-IV. The preparation of bioactive compounds and their comparison was conducted utilising ChemDraw 2D & 3D, while proteins were obtained from the Protein Data Bank (PDB). The docking process used Molegro Virtual Docker, and visualisation was performed using BIOVIA Discovery Studio. Pharmacokinetic prediction (ADMET) was also carried out using the pkCSM website. The results of molecular docking with DPP-IV receptors showed that three bioactive compounds of faloak have better affinity than the comparative compounds, namely beta sisterol (-98.8838) to Alogliptin, Linagliptin, and Sitagliptin. While epicatechin (-83.9022) and cathecin (-83.4336) have better affinity than the comparative compounds Vidagliptin, Saxagliptin.
In Silico and In Vitro Antibiofilm Activity of Zingiber montanum Ethyl Acetate Fraction Against Propionibacterium acnes: Antibiofilm of Zingiber montanum Aji, Nur; Kumala, Shirly; Mumpuni, Esti; Rahmat, Deni
Journal of Tropical Life Science Vol. 15 No. 1 (2025)
Publisher : Journal of Tropical Life Science

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.11594/

Abstract

Propionibacterium acnes (P. acnes), a symbiotic bacterium involved in the development of acne, is recognized for its capacity to develop resistance due to its ability to generate biofilms. According to a previous investigation, the ethyl acetate fraction derived from Zingiber montanum exhibited anti-bacterial properties against P. acnes. Nevertheless, the causative role of biofilm formation in its resistance was not previously recognized. This study aims to ascertain the antibiofilm efficacy using in silico and in vivo methodologies. In this study, in silico examination utilized molecular docking to inhibit the quorum sensing mechanism by blocking the autoinducer 2 (AI-2) signal. The target protein was AI-2 binding periplasmic protein LuxP (PDB code: 4YRZ). Following that, an in vitro test was conducted using the crystal violet staining method, which was read using a microplate reader at a wavelength of 600 nm. The readings were expressed as percent inhibition and IC50. The in silico results showed that there were six compounds in the ethyl acetate fraction that have the potential to inhibit AI-2 signaling. Curcumin showed the highest inhibitory activity. Meanwhile, the in vitro results revealed that the ethyl acetate fraction of Z. montanum obtained the minimum biofilm inhibitory concentration (MBIC) of 2.5 % (w/v) and IC50 = 0.28 % (w/v). It can be concluded that the ethyl acetate fraction of Zingiber montanum could inhibit the biofilm formation of P. acnes.  
Molecular Docking Study of Bioactive Compounds in Senggugu (Clerodendrum serratum (L.) Moon) as Antidiabetics Rhahmadini, Yahdi Thia; Mulatsari, Esti; Taqwa, Iqbal Ananda; Dhani, Muhammad; Mawijaya, Agus; Susanti, Evi; Simanjuntak, Josua Donrio; Mumpuni, Esti; Prasetiyo, Andri
Jurnal Kimia Riset Vol. 10 No. 1 (2025): June
Publisher : Universitas Airlangga, Campus C Mulyorejo, Surabaya, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20473/jkr.v10i1.68455

Abstract

Senggugu has the potential to be a source of natural medicine through its compounds. Using in silico approaches is an effective strategy for exploring compounds from natural products in the screening process. In vivo studies on senggugu have indicated that the plant has antidiabetic activity, although the active compounds involved in this activity are unknown. This study aims to explore the content of bioactive compounds of Senggugu (Clerodendrum serratum (L.) Moon) and its mechanism of action as an antidiabetic in silico with Molegro Virtual Docker software, ChemDraw, visualization with Discovery Studio, and ADMET prediction with pkCSM. The study was conducted by simulating the molecular docking of 31 bioactive compounds in Senggugu (Clerodendrum serratum (L.) Moon) with comparison compounds using glibenclamide, miglitol, rosiglitazone, linagliptin, and empagliflozin. The validated target proteins comprised 5 (five) receptors with PDB ID codes 4YVP, 5NN6, 7AWC, 6Y0F, and 7VSI. Based on this study, the compound predicted to be active as an antidiabetic is [(1S,2S,6R,7S,11R)-11-hydroxy-5,9,13-trimethylidene-4-oxo-3,14-dioxatricyclo [9.2.1.02,6] tetradecan-7-yl]2-methylprop-2-enoate at receptor 4YVP with a rerank score of -107.663 kcal/mol with glibenclamide -94.8299 kcal/mol and [3-hydroxy-4-[(2R)-6-methylhept-5-en-2yl]phenyl]methyl3-methylbut-2-enoate at 5NN6 receptor with a rerank score of -87.8719 with miglitol -64.7212 kcal/mol.
FORMULATION DRINK HEALTH MATERIAL BASE OF BUTTERFLY PEA FLOWER (Clitoria ternatea L.) AND BUSINESS DESIGN INNOVATION Syabriena, Tarra; Mumpuni, Esti; Mulatsari, Esti
PENDIDIKAN SAINS DAN TEKNOLOGI Vol 12 No 3 (2025)
Publisher : STKIP PGRI Situbondo

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.47668/edusaintek.v12i3.1762

Abstract

The COVID-19 pandemic has increased the use of herbal supplements, creating opportunities for developing butterfly pea flower (Clitoria ternatea L.) as a health beverage. This study aimed to formulate a stable, preferred product and design its business scheme. Four formulations with 2 grams of butterfly pea flower, varying amounts of mint leaves (0.8 g or 0.5 g) and lemon (0.35 g or 0.5 g) were tested. A hedonic test with 20 semi-trained panelists determined the most preferred formula. The selected formula underwent moisture content analysis using the thermogravimetric method at 105°C. Shelf life was evaluated with the ASLT Arrhenius model at 25°C, 35°C, and 45°C over 20 days, assessing moisture content, organoleptic properties, and pH. Microbial contamination, including Total Plate Count (ALT) and Yeast and Mold Count (AKK), as well as heavy metal levels (As, Hg, Cd, Pb) using AAS, were also examined. Results showed Formula 2 as the most preferred, with 8.13% moisture content and a shelf life of 6.9 months at 25°C in sealed packaging. Aroma was the most affected parameter during storage. Microbial analysis recorded ALT at 3×10³ CFU/g and AKK at 5×10² CFU/g. Heavy metal content met BPOM and SNI standards. Thus, Formula 2 was identified as the best formulation for commercial development.
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.
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
Formulation and evaluation of Anti-aging Serum Containing a Combination of Mugwort (Artemisia capillaris) Extract and Vitamin C as an Antioxidant Utami, Fit Indri Intan; Qodriah, Rahmatul; Budiati, Anarisa; Mumpuni, Esti
Journal of Natural Product for Degenerative Diseases Vol. 1 No. 1 (2023): JNPDD September
Publisher : Faculty of Pharmacy Universitas Pancasila

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.58511/jnpdd.v1i1.5524

Abstract

Mugwort (genus Artemisia) is a skincare ingredient originating from a South Korean beauty trend having antioxidant properties and is currently popular globally. The aim of this research is to formulate and determine the antioxidant activity of anti-aging serum containing Mugwort (Artemisia capillaris) and Vitamin C extract as antioxidants. All formulas were adjusted to a pH range of 5.0 – 5.2. Each formula was characterized based on antioxidant activity using the DPPH method. Serum with mugwort extract (F1) and serum with a combination of mugwort extract and vitamin C (F3) show strong antioxidant activity with an IC50 of 99.70 and 82.92 ppm, respectively. Anti-aging serum containing mugwort (Artemisia capillaris) extract and vitamin C provides strong antioxidant activity with an IC50 of 82.92 ppm (F3).
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 Aey Fadilah, Yasin Aji, Nur Amalia . Andri Prasetiyo Audrey, Cresentia Budiati, Anarisa Dewi, Nidya Luciana Dhani, Muhammad Dian Ratih Laksmitawati Effionora Anwar Evi Susanti Fadillah, Almufti Fajar, In Rahmi Fatria Faridah Faridah HARI PURNOMO Hidayat, Andika Muhammad Humaedi, Aji Indriani, Aqilah Idelia intan permata sari KARTININGSIH, KARTININGSIH Krismayadi Krismayadi kurnia agustini Martati, Titiek Maryanto, Kenny Mawijaya, Agus Muhammad Luthfi Mulatsari, Esti Mutia Sari Wardana Natthawani, Amitta Noerfa, Tri Kumala Nurmayati, Adi Nursanti, Okta Panca Bayu Chandra, Pra Partomuan Simanjuntak Prasetyo, Andri Prasetyo Pristiyantoro, Pristiyantoro Purwanggana, Agus PUTRI WULANDARI Qodriah, Rahmatul R. Sapto Hendri Boedi Soesatyo Rahmadhani, Sekar Harsti RAHMAT, DENI Ramadhan, Islami Al-Kaffah Ramadhani, Karina Natasya Rasdianti, Putri Ratumakin, Monika Buka Kopon Raymond R. Tjandrawinata Rhahmadini, Yahdi Thia Saeful Amin, Saeful Sandayu, Feriza Sari Dewi, Rika Shirly Kumala Simanjuntak, Josua Donrio Siswandono, Siswandono Siung, Chris Nicholas Stephanie, Adiva Syabriena, Tarra Syamsi, Lusi Nursilawati Syamsudin Syamsudin Taqwa, Iqbal Ananda Titi Parwati, Titi Utami, Fajar Dwi Utami, Fit Indri Intan WAHYU WIDOWATI Yesi Desmiaty, Yesi Yogaswara, Amira Thufailla Yuliana, Agnes Zahra, Nurulita Az