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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 Journal of Social Research Jurnal Farmasi Indonesia 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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Study Of The Anti-Obesity Potential Of Chlorogenic Acid Through Molecular Docking Faridah, Faridah; Mumpuni, Esti; Purnomo, Hari; Laksmitawati, Dian Ratih; Simanjuntak, Partomuan
Journal of Social Research Vol. 3 No. 2 (2024): Journal of Social Research
Publisher : International Journal Labs

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55324/josr.v3i2.1910

Abstract

Chlorogenic acid, the primary constituent found in green coffee, is believed to possess anti-obesity properties. Numerous studies have indicated that the etiology of obesity is predominantly influenced by genetic factors. This study employs molecular docking techniques to estimate the effectiveness and toxicity of chlorogenic acid as an anti-obesity agent, focusing on its interaction with PLANTS. Initially, the validation process involved confirming the target cell or receptor (PDB code) which included PPAR-? (3NOA, 2ATH), pancreatic lipase (5ZUN), ghrelin (6ZYF), leptin (3V6O), and melanocortin (6W25, 7F58) through the utilization of YASARA software. In addition, the process of docking chlorogenic acid compounds and a positive control (for comparative purposes) was conducted on target cells utilizing the PLANTS program. The toxicity test and prediction of lethal dose (LD 50) were conducted on active substances and positive controls using the ProTox-II program. Chlorogenic acid exhibits anti-obesity properties by acting as an inhibitor of the ghrelin hormone, as seen by its activity at PDB code 6ZYF with a docking score of -19.7099 higher than the positive controls bupropion -18.5269 and naltrexone -18.5871. Furthermore, it has been determined to possess a generally safe profile, with an LD50 value of 5000 mg/kg body weight. The docking studies indicate that chlorogenic acid exhibits anti-obesity activity specifically at PDB code 6ZYF, where it functions as an inhibitor of the ghrelin hormone. Chlorogenic acid typically exhibits modest efficacy as an anti-obesity agent, hence presenting potential avenues for enhancing its effectiveness by structural modifications
Molekuler Docking Senyawa Fenolik Daun Kelor Terhadap Enzim Collagenase, Elastase, Dan Tyrosinase: Molecular Docking of Phenolic Compounds from Moringa Leaves Against Collagenase, Elastase, and Tyrosinase Enzymes Krismayadi; Mumpuni, Esti; Humaedi, Aji; Sari Wardana, Mutia; Yuliana, Agnes
Binawan Student Journal Vol. 7 No. 2 (2025)
Publisher : Direktorat Penelitian, Pengabdian Masyarakat, Dan Kerjasama Universitas Binawan (DPPMK Universitas Binawan)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.54771/c57mvx68

Abstract

Kulit merupakan organ terbesar, essensial dan berfungsi sebagai sensor luar bagi tubuh yang rentan terhadap penuaan (skin aging) yang dipicu oleh faktor intrisik dan ekstrinsik melalui produksi Reactive oxygen species (ROS). Oksidan ini mempengaruhi aktivitas enzim collagenase, elastase, dan tyrosinase yang berperan dalam degradasi struktur kulit. Dengan demikian perlu adanya pemanfaatan herbal guna meregulasi ketiga enzim tersebut, salah satunya adalah daun kelor yang kaya akan antioksidan. Penelitian ini bertujuan untuk mengetahui aktivitas inhibisi senyawa aktif fenolik daun kelor dengan pendekatan molekular docking. Penelitian dilakukan dengan tahapan meliputi preparasi dan optimasi senyawa ligan, serta makromolekul target, menambatkan koordinat gridbox, pembuatan berkas GPF dan DPF serta simulasi, analisis dan visualisasi hasil docking menggunakan perangkat lunak diantara nya Marvin Sketch 15.5.11, Chimera 1.10.2, PyMol 2.3.3, Discovery Studio V21.1.0.20298, dan Autodock 4.2. Hasil menunjukkan bahwa asam klorogat memberikan ikatan terkuat terhadap collagenase (∆G = -8,54 kkal/mol), sementara asam elagat menunjukkan afinitas tertinggi terhadap elastase dan tyrosinase. Studi ini menyimpulkan bahwa senyawa fenolik daun kelor berpotensi sebagai kandidat anti-aging yang berikatan denganenzim target yang berperan dalam proses penuaan kulit.
Formulation of facial liquid soap wıth 4-(Dimethylamino) chalcone and virgin coconut oil as antibacterial agents against acne-causing bacteria Wulandari, Putri; Mumpuni, Esti; Mulatsari, Esti; Kartiningsih, Kartiningsih
JURNAL ILMU KEFARMASIAN INDONESIA Vol 23 No 2 (2025): JIFI
Publisher : Faculty of Pharmacy, Universitas Pancasila

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35814/jifi.v23i2.1653

Abstract

Acne vulgaris is a multifactorial skin disorder commonly associated with infections caused by Staphylococcus epidermidis and Cutibacterium acnes. This study aimed to develop and evaluate an antibacterial facial liquid soap containing 4-(Dimethylamino) chalcone and virgin coconut oil (VCO). The synthesized chalcone, a flavonoid derivative obtained through the Claisen–Schmidt condensation reaction, was characterized using TLC, melting point analysis, UV-Vis spectrophotometry, and LC-MS/MS. Formulations containing 1.25% and 2.5% chalcone combined with 40% VCO were prepared and tested. Antibacterial activity was evaluated using the agar diffusion method, while physical properties were assessed through organoleptic observation, homogeneity, foaming ability, pH measurement, stability testing, and skin irritation tests. The 1.25% chalcone formulation demonstrated strong antibacterial activity, producing inhibition zones of 19.40±0.39 mm against C. acnes and 18.97±0.45 mm against S. epidermidis. All formulations were stable, homogeneous, and non-irritating. These findings indicate a synergistic antibacterial effect between chalcone and VCO, supporting their potential use as natural active ingredients in anti-acne facial soap formulations.
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.
Formulation of facial liquid soap wıth 4-(Dimethylamino) chalcone and virgin coconut oil as antibacterial agents against acne-causing bacteria Wulandari, Putri; Mumpuni, Esti; Mulatsari, Esti; Kartiningsih, Kartiningsih
JURNAL ILMU KEFARMASIAN INDONESIA Vol. 23 No. 2 (2025): JIFI
Publisher : Faculty of Pharmacy, Universitas Pancasila

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35814/jifi.v23i2.1653

Abstract

Acne vulgaris is a multifactorial skin disorder commonly associated with infections caused by Staphylococcus epidermidis and Cutibacterium acnes. This study aimed to develop and evaluate an antibacterial facial liquid soap containing 4-(Dimethylamino) chalcone and virgin coconut oil (VCO). The synthesized chalcone, a flavonoid derivative obtained through the Claisen–Schmidt condensation reaction, was characterized using TLC, melting point analysis, UV-Vis spectrophotometry, and LC-MS/MS. Formulations containing 1.25% and 2.5% chalcone combined with 40% VCO were prepared and tested. Antibacterial activity was evaluated using the agar diffusion method, while physical properties were assessed through organoleptic observation, homogeneity, foaming ability, pH measurement, stability testing, and skin irritation tests. The 1.25% chalcone formulation demonstrated strong antibacterial activity, producing inhibition zones of 19.40±0.39 mm against C. acnes and 18.97±0.45 mm against S. epidermidis. All formulations were stable, homogeneous, and non-irritating. These findings indicate a synergistic antibacterial effect between chalcone and VCO, supporting their potential use as natural active ingredients in anti-acne facial soap formulations.
Skrining virtual dan elusidasi moda ikatan senyawa Inhibitor Enzim Elastase dan Hyaluronidase pada beberapa tanaman dengan aktivitas Anti-Aging Mumpuni, Esti; Mulatsari, Esti; Noerfa, Tri Kumala
JFIOnline | Print ISSN 1412-1107 | e-ISSN 2355-696X Vol 11 No 2 (2019): Jurnal Farmasi Indonesia
Publisher : Pengurus Pusat Ikatan Apoteker Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (5617.764 KB) | DOI: 10.35617/jfionline.v11i2.40

Abstract

Beberapa penelitian mengenai enzim elastase dan enzim hyaluronidase yang berpotensi sebagai anti-aging telah dipublikasi sebelumnya. Mengacu pada berbagai hasil penelitian tersebut, pada penelitian ini dilakukan skrining virtual 30 senyawa bahan alam yang berasal dari 10 tanaman dan elusidasi moda ikatan terhadap senyawa aktif sebagai inhibitor enzim penyebab penuaan. Penelitian ini bertujuan untuk mengetahui mekanisme kerja senyawa penghambat aging pada tanaman dan memodelkan interaksinya. Berdasarkan hasil score ChemPLP dari simulasi docking pada penelitian ini, diperoleh 4 senyawa yang aktif menghambat enzim elastase yaitu dari 2 senyawa dari tanaman jeruk (Citrus aurantium subsp. Amara), 1 senyawa dari bunga lavender (Lavandula angustifolia L.) dan 1 senyawa dari tanaman lengkuas belang (Alpinia zerumbet). Sedangkan pada enzim hyaluronidase diperoleh 11 senyawa yang aktif menghambat enzim hyaluronidase yaitu 2 senyawa dari tanaman lengkuas belang (Alpinia zerumbet), 3 senyawa dari tanaman pinang (Areca catechu L.), 1 senyawa dari tanaman teh (Camellia sinensis Kuntze), 1 senyawa dari bunga mawar (Rosa centifolia L.), 2 senyawa dari tanaman jeruk (Citrus aurantium subsp. Amara), 1 senyawa dari tanaman lavender (Lavandula angustifolia L.) dan 1 senyawa dari rumput laut (Eucheuma spinosum).
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 Pristiyantoro, Pristiyantoro Purwanggana, Agus PUTRI WULANDARI Qodriah, Rahmatul R. Sapto Hendri Boedi Soesatyo RAHMAT, DENI Ramadhan, Islami Al-Kaffah Ramadhani, Karina Natasya Rasdianti, Putri Ratumakin, Monika Buka Kopon Raymond R. Tjandrawinata Rhahmadini, Yahdi Thia 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