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All Journal Farmasains : Jurnal Farmasi dan Ilmu Kesehatan Jurnal Penelitian Saintek Journal of Tropical Life Science : International Journal of Theoretical, Experimental, and Applied Life Sciences WARTA Biomedika Pharmacon Majalah Obat Tradisional Journal of Nutraceuticals and Herbal Medicine Martabe : Jurnal Pengabdian Kepada Masyarakat JFIOnline AL MA'ARIEF : JURNAL PENDIDIKAN SOSIAL DAN BUDAYA Jurnal Farmasi Jurnal Farmasi dan Sains Indonesia (JFSI) Abdi Geomedisains Medical Sains : Jurnal Ilmiah Kefarmasian Jurnal Farmasi Sains dan Praktis Prosiding University Research Colloquium Prosiding Seminar Informasi Kesehatan Nasional Journal of Pharmaceutical and Sciences. Usadha Journal of Pharmacy Medical Sains : Jurnal Ilmiah Kefarmasian Jurnal Kefarmasian Indonesia
Peni Indrayudha
Universitas Muhammadiyah Surakarta
Religion Agriculture, Biological Sciences & Forestry Arts Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Decision Sciences, Operations Research & Management Dentistry Earth & Planetary Sciences Education Environmental Science Health Professions Immunology & microbiology Law, Crime, Criminology & Criminal Justice Materials Science & Nanotechnology Medicine & Pharmacology Neuroscience Nursing Public Health Social Sciences

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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 . Sismindari Abd Ghani, Mohd Faiz abdul, ahwan Adhe Retnantya Pamungkas Ahmad Farras Musyayaf Ana Riolina Andi Suhendi Andika Andika Anita Sukmawati Anna Fitriawati Arifah Sri Wahyuni Arini Nur Yunia Puspitaningrum Rahmwati Aryani, Diya Cita Hanif Muflihah Dedi Hanwar Dewi Rahmawati DEWI RAHMAWATI Em Sutrisna Fadhilah, Arini Fadhilah Firstca Aulia Rachma Gunawan Setyadi, Gunawan Hafizi, Ikmal Haryoto Haryoto Haryoto Haryoto Haryoto Hidayah Kurniawati Ika Trisharyanti Dian Kusumowati Isya Isma Nabilla Joko Kristianto Juwita Rahmawati Muhammad Ajmal Shah Muhtadi Muhtadi Murdiyanto , Dendy Nabila, Devina Talitha Nabilla, Isya Isma Nastiti Wijayanti Nissa Ainni, Ayu Nordin, Noraziah Nova Lovena, Tri Nur Chasanah Nuri Utami Nursalinda Kusumawati Nurul Fadel, M. Pamungkas, Adhe Retnantya Pangesti, Adel Hening Prayitno, Imam Purwaningsih - Putri Agustina Putri, Annisa Nur Lathifah Amanda Riandini Aisyah Rima Munawaroh Roslan, Nuruliza Rossida , Salsabilla Aulya Santhyami Santhyami Saroyobudiyono, Haryoto Sri Wahyuni Susi Iravati Tanti Azizah Tanti Azizah Sujono Teguh Imanto Tri Oktarina Tri Yulianti Tri Yulianti, Tri Wijaya, Abdul Rosyid Thoyib Wijaya, Abdul Rosyid Thoyib Wijianto, Diski Wahyu Windarti, Septiana Wulandari, Febri Yanuar, Rizqi Fitria Zakiyatul Fadhilah