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All Journal Biota: Jurnal Ilmiah Ilmu-Ilmu Hayati Indonesian Journal of Cancer Chemoprevention Indonesian Journal of Biological Pharmacy
Pramudita, Fransisca Widi
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Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Health Professions Immunology & microbiology Medicine & Pharmacology

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Rosmarinic Acid from Orthosiphon aristatus Potentially Targets Estrogen Receptor-Alpha in Breast Cancer: In-silico Study Qurrotaayun, Ghina Alya Putri; Sitompul, Joy Elizabeth Nauli; Fadhilah, Naya; Pramudita, Fransisca Widi; Putri, Nazwa Septiriana; Muljono, Fajar Oktavian; Fardhan, Firghi Muhammad; Novitasari, Dhania
Indonesian Journal of Cancer Chemoprevention Vol 15, No 2 (2024)
Publisher : Indonesian Society for Cancer Chemoprevention

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14499/indonesianjcanchemoprev15iss2pp150-161

Abstract

Breast cancer is the most common cancer among women. Tamoxifen, a widely used estrogen receptor-alpha (ER-α) inhibitor, is effective but often causes side effects, necessitating the search for alternative inhibitors from natural sources. Ortosiphon aristatus, also known as cat's whiskers, is a medicinal plant traditionally valued for its anti-inflammatory and antioxidant properties. Recent studies suggest its bioactive compounds may exhibit anticancer activity by inducing apoptosis in cancer cell lines. This study explores the potential of O. aristatus metabolites as ER-α inhibitors using computational approaches. Nine metabolites were assessed for their physicochemical properties based on Lipinski’s rule of five and ADMET predictions, followed by pharmacophore-based virtual screening with LigandScout and molecular docking with AutoDock. The results showed that all tested compounds complied with Lipinski’s rule, and most met ADMET criteria. Among these, rosmarinic acid was identified as one of the hit compounds based on pharmacophore screening, exhibiting binding interactions comparable to 4-hydroxytamoxifen with the ER-α amino acid residues HIS524 and GLY521. It also demonstrated a binding energy of -8.02 kcal/mol and a low inhibition constant (Ki) of 1.31 μM. These findings highlight the potential of O. aristatus and rosmarinic acid for further evaluation as candidates against ER-α in breast cancer cells.Keywords: breast cancer, estrogen receptor-alpha, Orthosiphon aristatus, in silico.
In Silico Study of Hops Plant Compounds (Humulus lupulus L.) as Phytoestrogens for Insulin Resistance Siagian, Johanna Berliana; Hermansyah, Inas Fathinah; Pendy, Violent Irene; Wibowo, Mutia Amara Putri; Haq, Dhiya'Ul; Pramudita, Fransisca Widi; Aulifa, Diah Lia
Biota : Jurnal Ilmiah Ilmu-Ilmu Hayati Vol 10, No 3 (2025): October 2025
Publisher : Universitas Atma Jaya Yogyakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24002/biota.v10i3.12143

Abstract

Postmenopausal women often experience insulin resistance, a condition linked to declining estrogen levels. Structurally similar to endogenous estrogen, phytoestrogens derived from Humulus lupulus L. (hops) hold potential as natural agents in hormone replacement strategies. This research utilized a comprehensive in silico methodology to assess 20 bioactive hop-derived compounds for their ability to act as agonists of estrogen receptor alpha (ERα). The evaluation involved Lipinski’s Rule of Five, ADME-Tox profiling, pharmacophore-based screening, and molecular docking analyses. Seven compounds satisfied the pharmacophore model criteria. Among them, Isoxanthohumol and 8-prenylnaringenin displayed the most favorable binding affinities, while Desmethylxanthohumol and Naringenin showed interaction patterns closely aligned with those of the native ligand. Although the majority demonstrated favorable pharmacokinetic properties, a few compounds presentedpotential mutagenic or carcinogenic effects. Considering binding performance, interaction resemblance, and predicted safety, these four compounds emerge as strong phytoestrogen candidates for ERα modulation in insulin resistance. Experimental validation through biological studies is necessary to substantiate these computational findings.
In Silico Study of Licorice Compounds (Glycyrrhiza inflata BAT.) on PPAR-γ Receptor as Antidiabetic Nababan, Roger Rinaldi; Amri, Rahma Emilya; Wijaya, Nabila Qonita; Abdah, Bintang Mutya; Haq, Dhiya’ Ul; Pramudita, Fransisca Widi; Aulifa, Diah Lia
Indonesian Journal of Biological Pharmacy Vol 5, No 2 (2025): IJBP (Agustus)
Publisher : Department of Biological Pharmacy, Faculty of Pharmacy, Universitas Padjadjaran

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24198/ijbp.v5i2.67342

Abstract

Diabetes melitus tipe 2 (DMT2) merupakan penyakit metabolik ditandai dengan hiperglikemia kronis akibat resistensi atau kekurangan insulin. Peroxisome proliferator-activated gamma (PPAR-y) adalah reseptor yang berperan pada metabolisme glukosa dan lipid sehingga dapat menjadi target terapi antidiabetes. Penelitian ini bertujuan menguji dan mengevaluasi potensi 18 senyawa kalkon dari Glycyrrhiza inflata Bat. sebagai agonis PPAR-γ melalui pendekatan in silico. Sebagian besar senyawa memenuhi kriteria drug-likeness. Hasil prediksi ADMET menunjukkan 14 senyawa memiliki penyerapan usus yang baik (HIA < 70%) dengan permeabilitas dan toksisitas yang bervariasi. Pemodelan farmakofor menunjukkan senyawa isoliquiritigenin memiliki nilai fit score (42,18) menunjukkan kesesuaian struktur terhadap kantong pengikatan PPAR-y tertinggi sedangkan hasil docking menunjukkan DTM memiliki afinitas pengikatan energi tertinggi. DTM membentuk ikatan hidrogen dan interaksi hidrofobik penting dengan residu asam amino seperti HIS323, TYR473, SER289, dan HIS449.  Temuan ini menunjukkan DTM berpotensi sebagai agonis alami PPAR-y dengan aktivitas antidiabetes yang menjanjikan dan layak diteliti secara in vitro maupun in vivo.
Co-Authors Abdah, Bintang Mutya Amri, Rahma Emilya Dhania Novitasari Diah Lia Aulifa Fadhilah, Naya Fardhan, Firghi Muhammad Haq, Dhiya'Ul Haq, Dhiya’ Ul Hermansyah, Inas Fathinah Muljono, Fajar Oktavian Nababan, Roger Rinaldi Pendy, Violent Irene Putri, Nazwa Septiriana Qurrotaayun, Ghina Alya Putri Siagian, Johanna Berliana Sitompul, Joy Elizabeth Nauli Wibowo, Mutia Amara Putri Wijaya, Nabila Qonita