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All Journal Indonesian Journal of Cancer Chemoprevention ALCHEMY Jurnal Penelitian Kimia
Shela Salsabila
Padjadjaran University
Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Energy Environmental Science Materials Science & Nanotechnology Medicine & Pharmacology

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In Silico Study of Moringa Leaf (Moringa oleifera L.) Compounds as an Antiproliferative in Hepatocellular Carcinoma against TGF-β Receptor Arnees Angzora; Athena Lilavya Putri; Johanna Felicia Susanto; Kathlia Putri Alyanisa; Debian Mydea Erliputeri; Nawadhir Fauzan; Shela Salsabila; Muchtaridi Muchtaridi
ALCHEMY Jurnal Penelitian Kimia Vol 22, No 1 (2026): March
Publisher : UNIVERSITAS SEBELAS MARET (UNS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20961/alchemy.22.1.105514.74-87

Abstract

Liver cancer is a condition in which liver cells grow uncontrollably. Liver cancer, also known as hepatoma, occurs when cells proliferate and acquire malignant properties. Liver cancer is among the types of cancer with a high contribution to global mortality rates each year. This study aims to predict and identify the activity of compounds isolated from Moringa leaves (Moringa oleifera L.) against liver cancer by targeting the TGF-β receptor using molecular docking. The research was conducted using software tools including LigandScout, ADMETlab 2.0, BIOVIA Discovery Studio Visualizer, and AutoDock Tools. The results showed that ten out of eleven test compounds from Moringa oleifera L. leaves met Lipinski's Rule of Five, indicating their potential as good oral drug candidates. Pharmacophore screening yielded an AUC100 value of 0.94 with three hit compounds: rutin, kaempferol, and isorhamnetin. In the molecular docking stage, the compound with the lowest binding energy was Isorhamnetin, with a binding energy of -8.18 kcal/mol against the TGF-β receptor, and it also demonstrated a favorable ADMET profile.
In Silico Study of Torch Ginger Flower (Etlingera elatior (Jack) R.M.Sm. flos) Bioactive Compounds Targeting TGF-β Receptor Type I (TGF-βR1) as Potential Tumor Suppressor Agents Yohana Faustine Yuarsa; Garneta Izzati Herdy Putri; Valeri Belliana Sanjaya; Akmal Taufiqur Rahman; Shela Salsabila; Nawadhir Fauzan; Muchtaridi Muchtaridi
Indonesian Journal of Cancer Chemoprevention Vol 16, No 1 (2025)
Publisher : Indonesian Society for Cancer Chemoprevention

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14499/indonesianjcanchemoprev16iss1pp15-28

Abstract

Cancer remains one of the leading causes of death worldwide, with an estimated 16.3 million cancer-related deaths projected by 2040. Current cancer therapies still face various challenges such as resistance, toxicity, and high costs, highlighting the need for more targeted approaches in the discovery of new therapies. Torch ginger flower (Etlingera elatior (Jack) R.M.Sm. flos) has been reported to contain bioactive compounds with potential tumor-suppressive activities through modulation of cancer-related pathways. However, in silico evidence evaluating its active compounds as potential inhibitors of transforming growth factor-beta receptor type I (TGF-βR1), a protein involved in tumor proliferation and metastasis remains limited. This study aimed to predict and evaluate the potential of Etlingera elatior compounds as tumor-suppressing agents targeting TGF-βR1 using computational approaches. Lipinski’s Rule of Five and ADME-Tox predictions were performed to assess drug-likeness and pharmacokinetic properties, while pharmacophore screening and molecular docking were conducted to identify hit compounds and predict their binding affinities. Among the tested compounds, kaempferol and quercetin showed the highest pharmacophore fit scores (47.21% and 47.07%, respectively) and the best binding affinities to TGF-βR1 (-7.98 kcal/mol; Ki 1.42 μM for kaempferol and -7.87 kcal/mol; Ki 1.72 μM for quercetin), and although their binding poses were not the most similar to the reference inhibitor LY3200882 (-8.39 kcal/ mol; Ki 0.71 μM), the consistent alignment of favorable pharmacophore fit and binding energy still reinforces their potential. These findings indicate that kaempferol and quercetin have promising potential as candidate natural tumor-suppressive agents targeting TGF-βR1.Keywords: Cancer, TGF-βR1, Torch Ginger Flower, Molecular Docking.
Co-Authors Akmal Taufiqur Rahman Arnees Angzora Athena Lilavya Putri Debian Mydea Erliputeri Garneta Izzati Herdy Putri Johanna Felicia Susanto Kathlia Putri Alyanisa Muchtaridi Muchtaridi Nawadhir Fauzan Valeri Belliana Sanjaya Yohana Faustine Yuarsa