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Studi Penambatan Molekuler Senyawa Bioaktif Biji Habbatussauda (Nigella sativa) terhadap ERα sebagai Alternatif Pengobatan Kanker Payudara dalam Upaya Pemberian Data Ilmiah Thibbun Nabawi Vega Mylanda; Norman Emil Ramadhan; Rafiqah Nur Viviani
Berkala Ilmiah Mahasiswa Farmasi Indonesia Vol 8 No 1 (2021): Berkala Ilmiah Mahasiswa Farmasi Indonesia (BIMFI)
Publisher : Ikatan Senat Mahasiswa Farmasi Seluruh Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.48177/bimfi.v8i1.44

Abstract

Introduction: Estrogen receptor (ERα) is one of the main receptor targets of breast cancer treatment, so ERα inhibitors are one of the most potential drugs in the treatment of breast cancer. Searches for ERα inhibitory molecules can be found in compounds from traditional plants, such as Black Seed (Nigella sativa). Black Seed has been described by Thibbun Nabawi as a plant that can treat all diseases, but there is still no research that explains the compounds in Black Seed as an ERα inhibitor. Black Seed is known to contain several compounds that have pharmacological activities, such as antioxidants and anticancer. This study aims to determine the potential and interactions of natural compounds in Black Seed as a new treatment for breast cancer with ERα targets. Methods: This research uses molecular docking method with AutoDock 4.2 software with Lamarckian Genetic Algorithm (LGA) search method. Molecular docking is known as a fast and cost-effective research method. Results: The results of this study shows that the stigmasterol compound in Black Seed has the potential as an ERα inhibitor with an ΔG value of -10.14 kcal/mol and Ki 36.99 nM. Conclusions: This study shows that stigmasterol is a potential candidate as a new ERα inhibitor. In addition, this study obtained several amino acid residues that were thought to be important in ERα inhibitory activity, Leu346, Glu353, Leu387, and Arg394, as well as providing scientific evidence that the chemical compounds in Nigella sativa have potential as breast cancer drugs.
Revealing Phytopharmaceutical Insights into Jaras Gambo Extract from Uncaria gambir Roxb. against Breast Cancer Using Network Pharmacology and ADME/Tox Approach Rafiqah Nur Viviani; Nathasya Shasykirana Mahendra; Shaum Shiyan; Galih Pratiwi
Jurnal Ilmiah Medicamento Vol 12 No 1 (2026): Jurnal Ilmiah Medicamento (In progress)
Publisher : Fakultas Farmasi Universitas Mahasaraswati Denpasar

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.36733/medicamento.v12i1.12687

Abstract

Background: Breast cancer remains a leading cause of mortality in women and demands multi-target strategies that can address pathway redundancy and resistance.Objective: This study aimed to characterize the bioactive constituents of Jaras Gambo Toman extract and evaluate its potential anti-breast cancer activity through an integrated network pharmacology and molecular docking approach.Methods: Jaras Gambo (processed gambier sap mass; Uncaria gambir Roxb.) collected in Babat Toman, South Sumatra, was macerated in ethanol, and the macerate was then filtered and concentrated to obtain a crude extract. Its constituents were profiled by liquid chromatography–high-resolution mass spectrometry (LC–HRMS). Network pharmacology (target prediction, pathway enrichment, and drug-likeness/toxicity screening) was integrated with structure-based molecular docking to prioritize active constituents and predict their interactions with breast cancer–related proteins.Results: The results of the analysis show therapeutic potential through the significant binding affinity between the bioactive components of the extract and proteins in the regulation of cancer cell proliferation and apoptosis, particularly AKT1, TP53, BCL2, TNF, and EGFR. Molecular interactions are suggested by favorable binding affinity parameters accompanied by the formation of hydrogen and hydrophobic bonds at the active sites of key residues. The involvement of several signaling pathways, such as the PI3K/AKT pathway, p53 signaling pathway, and TNF signaling pathway, may represent key mechanistic pathways of bioactive compounds in targeting disease proteins. Further characterization showed that there are eight main active components, including chlorogenic acid, isoquercitrin, morin hydrate, naringenin, quercetin, eriodictyol, ribofuranoside, and scopoletin, which showed docking profiles comparable to erlotinib across selected targets.Conclusion: These results suggest the potential of Jaras Gambo Toman extract as a potential source of multi-target bioactive compounds for further breast cancer research.