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All Journal VALENSI Jurnal Penelitian Agama Jurnal Al Bayan: Jurnal Jurusan Pendidikan Bahasa Arab Lisanuna: Jurnal Ilmu Bahasa Arab dan Pembelajarannya JURNAL PENELITIAN Nady al-Adab Al Mi’yar: Jurnal Ilmiah Pembelajaran Bahasa Arab dan Kebahasaaraban EJI (English Journal of Indragiri) : Studies in Education, Literature, and Linguistics Indonesia Jurnal Kebidanan Bhamada: Jurnal Ilmu dan Teknologi Kesehatan (E-Journal) SCAFFOLDING: Jurnal Pendidikan Islam dan Multikulturalisme Jurnal ABDINUS : Jurnal Pengabdian Nusantara An Naba Jurnal Pemikiran dan Penelitian Pendidikan Islam Jurnal Penelitian MURHUM : JURNAL PENDIDIKAN ANAK USIA DINI Jurnal Abdimas Kartika Wijayakusuma Jurnal Penelitian Journal of Innovation and Research in Primary Education Jurnal Keperawatan JPLED Attaqwa:Jurnal Ilmu Pendidikan Islam Journal Research Midwifery Politeknik Tegal al Kimiya : Jurnal Ilmu Kimia dan Terapan Al-Tadris: Jurnal Pendidikan Bahasa Arab JI-KES (Jurnal Ilmu Kesehatan)
Umi Baroroh, Umi
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Religion Arts Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Decision Sciences, Operations Research & Management Economics, Econometrics & Finance Education Engineering Environmental Science Health Professions Industrial & Manufacturing Engineering Languange, Linguistic, Communication & Media Law, Crime, Criminology & Criminal Justice Mathematics Medicine & Pharmacology Nursing Public Health Social Sciences Other

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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 A. Hasan, Adtman Adevia Maulidya Chikmah, Adevia Maulidya Adi Sofyan Ansori, Muhammad Al Kautsar, naafi Andi Prastowo Ardiansyah, Seno Aulia As-Sa’idah, Rahmah Astrid Stelladiba Cindy Ayu, Angela Bunyamin Dasilva, Jasmine Aulia Desy Fitrianingsih, Desy Dewi Astriany Edi Ardian, Edi Faiza Rahma, Vika Fauzi, Novi Irwan Hardiyanti, Iin Hardiyati, Mikyal Hardiyati, Mikyal I Made Sudana Ilma Ratih Zukrufiana Juhrotun Nisa, Juhrotun Kelana, Himalaya Wana Khotibul Umam Kirani, Lintang Lutfhi Krisna Bayu, Krisna Mahariah Mardiah, Irma Maulida, Iroma Melvia Sundalian Meyliya Qudriani Meyliya Qudriani Meyliya Qudriani, Meyliya Mukadam, Abdur Rasheed-Mahmoud Mustofa, M. Tulus Nela, Nela Nora Rahmanindar, Nora Oktaviani, Sulistya Purnama, Boby Bagas Rosyid, R, M. Fairuz Sabarudin Sabarudin Setiani, Nur Asni Seventina Nurul Hidayah, Seventina Nurul Syakir, Mukhlis Titik Haryati Ulfatul Latifah, Ulfatul Umi Baroroh Viranti, Milfa Wahidah, Zulfa Amalia Yee, Jonie C. Yuristira, Afif Naufal Andrean