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All Journal Journal of Tropical Life Science : International Journal of Theoretical, Experimental, and Applied Life Sciences JURNAL KIMIA SAINS DAN APLIKASI Teknotan: Jurnal Industri Teknologi Pertanian Jurnal Ilmu Kimia Universitas Brawijaya Bulletin of Chemical Reaction Engineering & Catalysis Journal of Innovation and Applied Technology Jurnal Pembangunan dan Alam Lestari Natural B The Journal of Pure and Applied Chemistry Research Jurnal Penelitian Pendidikan IPA (JPPIPA) Indonesian Journal of Chemistry Indonesian Food Science and TechnologyJournal Media Akuakultur Makara Journal of Science Bulletin of Chemical Reaction Engineering & Catalysis
Siti Mariyah Ulfa
Department Of Chemistry, Faculty Of Mathematics And Natural Sciences, Brawijaya University, Jl. Veteran, Malang 65145, Indonesia
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Control & Systems Engineering Decision Sciences, Operations Research & Management Education Engineering Environmental Science Materials Science & Nanotechnology Medicine & Pharmacology Physics Other

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Daruju (Acanthus ilicifolius L.) May Exhibit Anti-Breast Cancer Activity Through Inhibition of Proliferation Regulators: A Computational Study: Daruju (Acanthus ilicifolius L.) as Anti-Breast Cancer Agent Rosyadah, Nuraini; Kamila, Fairuz Sarah; Hermanto, Feri Eko; Widyananda, Muhammad Hermawan; Grahadi, Rahmat; Dwijayanti, Dinia Rizqi; Widodo, Nashi; Ulfa, Siti Mariyah
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

Breast cancer's increasing prevalence globally underscores the urgent need for effective and gentle therapies, positioning the exploration of herbal remedies as a critical pursuit. Daruju (Acanthus ilicifolius L.) emerges as a compelling candidate due to its inherent bioactive components. This research pioneers the application of advanced computational techniques to unveil the latent anti-breast cancer potential within A. ilicifolius. Our in-silico investigation commenced by cataloging A. ilicifolius compounds using the KNApSAcK database and existing literature. These compounds underwent rigorous screening for drug-like characteristics via SWISS-ADME and potential biological activity using PASS ONLINE. Protein targets relevant to breast cancer were predicted through SWISS Target and the STRING database, integrated with Cytoscape for network visualization. Molecular docking, performed with PyRx 0.8, assessed the binding strength between the identified compounds and target proteins, with the most promising interactions selected for further scrutiny. The stability of these crucial interactions was then evaluated through molecular dynamics simulations using YASARA. This comprehensive computational strategy aims to pinpoint potential anti-breast cancer agents derived from A. ilicifolius. Initial analysis of 17 compounds from A. ilicifolius, based on chromatography, databases, and prior studies, narrowed down to five that adhered to Lipinski’s Rule of Five for drug-likeness: 4-O-beta-D-glucosyl-4-coumaric acid, (-)-lyoniresinol, α-amyrin, adenosine, and p-coumaric acid. These compounds were predicted to directly interact with key breast cancer-related proteins across pathways like estrogen signaling, JAK/STAT, and PI3K/AKT. Notably, molecular docking revealed strong binding affinities for α-amyrin with CDK4, ER, and EGFR (-7.5 kcal/mol, -9.5 kcal/mol, and -8.7 kcal/mol, respectively), comparable to known inhibitors. Molecular dynamics simulations further corroborated the stability of these complexes, analyzing RMSD and binding affinity parameters. Consequently, α-amyrin stands out as a promising anti-breast cancer agent within A. ilicifolius, exhibiting potential to inhibit proteins crucial for breast cancer cell proliferation and survival, including CDK4, ER, and EGFR.
Co-Authors A.A. Ketut Agung Cahyawan W Adam Mahfud Ade Cintyia Sally Al zamzami, Ilham Misbakudin Alma Miranda Amaniyah, Amaniyah Amin, Abd Aziz Amini, Helda Wika Andi Kurniawan Andi Kurniawan Anggayasti, Wresti L. Anjani, Ryzki Martha Arda Rista Lestari Caterina Widya Astutik Chairulita Putri Kusumaningsih Dinia Rizqi Dwijayanti Dwi Susanti, Yogita Ayu Edi Priyo Utomo Edi Priyo Utomo Edi Priyo Utomo Efani, Anton Eka Novitasari Elvina Dhiaul Iftitah Elvina Dhiaul Iftitah Elvina Dhiaul Iftitah Esya, Firdausy Amalina Fadlilah, Lilik Nur Fatma, Aliya Galisong, Ridwan Danuarta Grahadi, Rahmat Gunawan, Firza Rajasa Hapsari, Febriyana Rizky Helda Wika Amini Hermanto, Feri Eko Hidayatul Mustafidah Hideki Okamoto Hideki Okamoto Iftitah, Elvina Dhiaul Indah Nur Pramesti Inra Sari Kamila, Fairuz Sarah Karimah Karimah Kyosuke Satake Kyosuke Satake Lisa Aulia, Lisa Listianingsih, Lia Lukman Hakim Lukman Hakim Lutfi Ni’matus Salamah Luthfia Ayu Dhea Maharani Pertiwi Koentjoro Mahfuzh Huda Masruri Masruri Masruri Masruri Masruri Moehammad, Khibar Syiar Moh. Farid Rahman Mohammad Elham Firdaus Mohammad Farid Rahman Mohammad Farid Rahman Momodou Salieu Sowe Momodou Salieu Sowe Nashi Widodo Nisa', Khibrun Nur Ikhtiarini Nuraini Uswatun Chasana Pangesti, Laras Pramudia, Zulkisam Pratama, Safreno Panggih Pratiwi, Rahmania Tulus Setya Prihartini, Dita Puspitasari, Rizka Dwitya Rachmat Triandi Tjahjanto Rizka Fauzia Ohorella Rizqi Alima Fabri, Ahmad Rosyadah, Nuraini Safitri, Anna Salamah, Lutfi Ni’matus Suratmo, Suratmo SUTRISNO Sutrisno, Sutrisno Utomo, Edi Priyo Wardani, Eris Agustin Warsito Warsito Warsito Warsito Widia Edy Kuncoro Widodo Widodo Widyananda, Muhammad Hermawan Yanuar, Adi Tiya Yosua Yosua Yulistian, Dhoni Prielananta Yusnawan, Eriyanto Yusuf Hendrawan Zahara, Izaz Aqeiluz