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All Journal Jurnal Manajemen Terapan dan Keuangan Journal of Tropical Life Science : International Journal of Theoretical, Experimental, and Applied Life Sciences Biota: Jurnal Ilmiah Ilmu-Ilmu Hayati Jurnal Farmasi Klinik Indonesia Indonesian Journal of Biotechnology WARTA Tajdida Biomedika Pharmacon INDONESIAN JOURNAL OF PHARMACY Medical Laboratory Technology Journal Syntax Literate: Jurnal Ilmiah Indonesia Jurnal SOLMA Syifa' MEDIKA: Jurnal Kedokteran dan Kesehatan Al Qalam: Jurnal Ilmiah Keagamaan dan Kemasyarakatan Journal of Nutraceuticals and Herbal Medicine Indonesian Journal of Medicine MAGNA MEDICA: Berkala Ilmiah Kedokteran dan Kesehatan PREPOTIF : Jurnal Kesehatan Masyarakat Science Midwifery Lumbung Farmasi : Jurnal Ilmu Kefarmasian Jurnal Ekonomi Indonesia Sasambo Journal of Pharmacy International Journal of Science and Society (IJSOC) Abdi Geomedisains Medical Sains : Jurnal Ilmiah Kefarmasian Journal of Management and Digital Business Jurnal Farmasi Sains dan Praktis Proceeding ISETH (International Summit on Science, Technology, and Humanity) Prosiding University Research Colloquium Jurnal Pengabdian Masyarakat Medika Proceeding of International Conference Health, Science And Technology (ICOHETECH) Warta LPM JMMR (Jurnal Medicoeticolegal dan Manajemen Rumah Sakit) International Journal of Community Service Implementation Medical Sains : Jurnal Ilmiah Kefarmasian Jurnal Manajemen Dayasaing Journal of Tropical Pharmacy and Chemistry
Em Sutrisna
Universitas Muhammadiyah Surakarta
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In silico analysis of myricetin and fisetin as potential B-cell lymphoma extra-large (Bcl-xL) inhibitors in cancer therapy: Myricetin and fisetin as potential Bcl-xL inhibitors Nordin, Noraziah; Abd Ghani, Mohd Faiz; Roslan, Nuruliza; Riandini Aisyah; Sri Wahyuni; Peni Indrayudha; Em Sutrisna
Journal of Tropical Life Science Vol. 15 No. 3
Publisher : Journal of Tropical Life Science

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.11594/jtls.15.03.02

Abstract

B-cell lymphoma extra-large (Bcl-xL) is an anti-apoptotic protein that is crucial for cancer cell survival and resistance to chemotherapy. Flavonoids have shown potential as anticancer agents through various pathways, including apoptosis. However, molecular interactions of flavonoids with Bcl-xL remain unknown. This study aims to evaluate the binding affinity and stability of myricetin and fisetin as Bcl-xL inhibitors using in silico approaches, including molecular docking and molecular dynamics (MD) simulations. Molecular docking was performed by AutoDock Vina software to evaluate the binding affinity of myricetin and fisetin to the Bcl-xL protein. MD simulations were conducted using the AMBER 2022.1 package to analyze the stability and dynamic behavior of the flavonoids-Bcl-xL complexes over a 100 ns trajectory. Docking analysis revealed strong binding affinities for both flavonoids, with fisetin exhibiting a slightly higher affinity (-7.6 kcal/mol) compared to myricetin (-7.2 kcal/mol). MD simulations confirmed the stability of both complexes, with myricetin forming a more extensive hydrogen bonding due to its additional hydroxyl groups, contributing to lower RMSD fluctuations and higher structural stability. Binding free energy calculations further supported the favorable interaction of myricetin with Bcl-xL (-61.542 kJ/mol), suggesting its potential as a potent inhibitor. In silico analysis indicates that both myricetin and fisetin have promising inhibitory potential against Bcl-xL, with myricetin demonstrating better stability and binding efficiency. These findings provide a basis for further experimental validation and the potential development of flavonoid-based Bcl-xL inhibitors for targeted cancer therapy.
Co-Authors . Muhtadi . MUHTADI Abd Ghani, Mohd Faiz Abdussalam, Arrizqi Hafidh Amalinda Ayu Faroska Andi Suhendi Andi Suhendi Andi, Andi Suhendi Andriani, Betty Anika Candrasari Annissa, Yanis Nur Arifah Sri Wahyuni Aris Fitriyani Ashshiddiiq, Zaid Ziyaadatulhuda Aulia, Qurrotu A’yuni Awal Prasetyo Ayustine Winarta, Selly Baiq Nova Fajriyatun Baiq Nova Fajriyatun, Baiq Nova Darnoto , Sri Dedi Hanwar Desy Kurniawati DESY KURNIAWATI Devi Usdiana Rosyidah Diana Risanti, Erika Dodik Nursanto Dona Dewi Nirlawati Dwiariawan Tauchid Rahman Dwiariawan Tauchid Rahman, Dwiariawan Tauchid Erna Kristin Esti Dwi Widayanti Faradisa, Nida Fardhiyanti, Fardhiyanti Faroska, Amalinda Ayu Fauziana , Eni Fauziana, Eni Flora Ramona Sigit Prakoeswa Frans Saputra Gunawan, Ryan Budi Hadi, Cahyono Happy Kurnia Permatasari Hasna Zahro Iftikhonsa Ihwan Susila Iin Novita Nurhidayati Mahmuda Ika Trisharyanti Dian Kusumowati Imronudin Imronudin, Imronudin Indra Nuroso Indwiani Astuti Iwan Dwiprahasto Iwan Dwiprahasto Kelik Wardiono Khaeditama Purnama Anwar Khusnul Khotimah Kurnia Retnowati Kurnia Retnowati, Kurnia Listiana Masyita Dewi Mada Sukma Dytho Maimun, Muhammad Halim Maisje Marlyn Kuhu Maryati Maryati Maryati Maryati Masyita Dewi, Listiana Maulindar, Joni Mida Pratiwi Moefida, Noeroel Muchlison Anis Mufidah, Fathin Muhammad Ibrahim Muhtadi Muhtadi Muhtadi MULYOTO PANGESTU Muzakar Isa N Nurhayani Noer Safita Noer Safita Nordin, Noraziah Nur Mahmudah Nurcahyanti . Nurcahyanti Wahyuningtyas Nurcahyanti Wahyuningtyas, Nurcahyanti Nurfauzia, Elita Nadia Nurhaliza, Alfida Aulia Rahma Firdauzy Nurhayani nurhayani Nurhayani Nurhayani Nurhayani, N Nurjanah, Adha Nuroso, Indra Peni Indrayudha Pranesti, Rahma Pratiwi, Betty Intan Purwani Rahmi , Anggraita Nur Rahmi, Anggraita Nur Ratih Pramuningtyas Ratnaningrum, Anna Retno Sintowati - Riandini Aisyah Rima Munawaroh Rini Kuswati Rochmadina Suci Bestari Roslan, Nuruliza Ryan Budi Gunawan Safari Wahyu Jatmiko Safita, Noer Saputra, Frans Selly Ayustine Winarta Setyowatiningsih, Lilik Siti Zulaekah Sri Darnoto Sri Wahyuni Studiviani Dwi Binuko, Raafika Sukma Dytho, Mada Suprapto . Suprapto . Surati Surati Tanti Azizah Sujono Usdiana Rosyidah, Devi Vianti, Melita Febry Wahyu Jatmiko, Safari Wardiono , Kelik Wasifah, Wasifah Werdany, Kusuma Estu Widananda , Clarisa Widananda, Clarisa Widiyanto, Santo Yoseph Didik Yanis Nur Annissa Yuli Kusumawati Yuni Prastyo Kurniati Yuniar, Siska Yusuf Alam Romadhon Zahro Iftikhonsa, Hasna Zaid Ziyaadatulhuda Ashshiddiiq