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All Journal VALENSI Jurnal Penelitian Pendidikan Jurnal Pendidikan Ekonomi & Bisnis DIJB (Diponegoro International Journal of Business) Jurnal Medik Veteriner Journal of Applied Veterinary Science and Technology Makara Journal of Science Borneo Journal of Pharmacy Biosaintifika: Journal of Biology & Biology Education Svāsthya: Trends in General Medicine and Public Health Genbinesia Journal of Biology Journal of Strategic Innovation and Business Management
Adi Sofyan Ansori, Muhammad
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Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Decision Sciences, Operations Research & Management Economics, Econometrics & Finance Education Health Professions Immunology & microbiology Medicine & Pharmacology Public Health Social Sciences Veterinary

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Exploring Brazilin as a Potential Breast Cancer Therapy via Molecular Dynamics Simulation Targeting ERα, 17β-HSD1, and NUDT5 Receptors Baroroh, Umi; Dasilva, Jasmine Aulia; Sundalian, Melvia; Astriany, Dewi; Ansori, Arif Nur Muhammad; Yee, Jonie C.
Jurnal Kimia Valensi Jurnal Kimia VALENSI, Volume 11, No. 2, November 2025
Publisher : Department of Chemistry, Faculty of Science and Technology Syarif Hidayatullah Jakarta State Islamic University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15408/jkv.v11i2.46465

Abstract

Breast cancer remains one of the leading causes of cancer-related mortality worldwide, suggesting the need for novel therapeutic agents with greater efficacy and fewer side effects. Brazilin, a natural flavonoid compound isolated from Caesalpinia sappan L., has shown promising anticancer activity, particularly against breast cancer cells. This study explores the therapeutic potential of brazilin by evaluating its interactions with three key molecular targets: estrogen receptor alpha (ERα), 17β-hydroxysteroid dehydrogenase 1 (17β-HSD1), and Nudix hydrolase 5 (NUDT5). Using molecular dynamics (MD) simulations, the study assesses the stability and binding interactions of complex systems. The results indicate that brazilin forms a stable complex with ERα, demonstrated by a low RMSD (2.6 Å) and strong hydrogen bonding with Glu353, occupancies of 97.8%, and minimal flexibility at the binding site (average RMSF < 2.5 Å). The binding free energy (ΔG Total) for the ERα–brazilin complex was -54.28 kcal/mol, indicating a stronger affinity than the reference ligand 4-hydroxytamoxifen. Brazilin also showed favorable binding with 17β-HSD1 and NUDT5, with binding energies of -39.71 kcal/mol and -23.23 kcal/mol, respectively. These findings suggest that brazilin may modulate critical targets involved in breast cancer progression, particularly in hormone receptor-positive subtypes. Further experimental validation is necessary to confirm its efficacy and optimize its therapeutic potential.
Co-Authors Agung Ulan Tirta Sari, Anak Aini, Nur Sofiatul Alifiansyah, Mochamad Radika Tory Amaq Fadholly Anggraini, Dhea Arli Aditya Parikesit Asih Kuswardinah Bezhinar, Tatyana Burkov, Pavel Chandra, Nelson Dasilva, Jasmine Aulia Deky Aji Suseno, Deky Aji Derkho, Marina Dewi Astriany Dharmawan, Muhammad Alsyifaa Dhea Kharisma, Viol Dian, Farida Aryani Dings, Tim Godefridus Antonius Endang Suprihati Fajilago, Ria Santos Fetty, Amelia Julia Tria Fimaputra, Jatu Maranatha Gudz, Petr Herdiansyah, Mochammad Aqilah Hery Purnobasuki Hikam, Agus Mohammad I Gede Widhiantara I Made Gde Sudyadnyana Sandhika Jakhmola, Vikash Joana, Amanda Bernadette Khairullah, Aswin Rafif Kharisma, Viol Dhea Kolesnik, Evgeniy Kurniawan, Muhammad 'Ahdi Kusnoto Kusnoto, Kusnoto Lucia Tri Suwanti, Lucia Tri Maksimiuk, Nikolai Melvia Sundalian Moses, Ikechukwu Benjamin Mufasirin Munawir Sazali Murtadlo, Ahmad Affan Ali Nastiti Wijayanti NI KADEK YUNITA SARI Nurul Jadid Mubarokati Nury Ariani Wulansari Panjaitan, Novaria Sari Dewi Perez, Elizabeth Furio Permatasari , Anak Agung Ayu Putri Poedji Hastutiek Pratama, Bima Putra Priyono, Qiara Amelia Putri Putri, Fadillaisyia Riandani Putu Angga Wiradana R.C. Hidayat Soesilohadi Rahadian Zainul Rasyadan Taufiq Probojati Rebezov, Maksim Riwu, Katty Hendriana Priscilia Rollando, Rollando Rosidah Rosidah Sandy Arief Sukirno Sukirno Tacharina, Martia Rani Tamam, Muhammad Badrut Teguh Hari Sucipto, Teguh Hari Tri Wibawa Turista, Dora Dayu Rahma Ullah, Md. Emdad Umi Baroroh, Umi Waruwu, Ernawati Wicaksono, Adhityo Widyananda, Muhammad Hermawan Yee, Jonie C. Yulianna Puspitasari Yusniasari, Putri Antika