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All Journal Saintika Medika: Jurnal Ilmu Kesehatan dan Kedokteran Keluarga. Journal of Tropical Life Science : International Journal of Theoretical, Experimental, and Applied Life Sciences Biology, Medicine, & Natural Product Chemistry Biomedika Bioeksperimen: Jurnal Penelitian Biologi Jurnal Pengabdian Kepada Masyarakat (Indonesian Journal of Community Engagement) Qanun Medika - Medical Journal Faculty of Medicine Muhammadiyah Surabaya Herb-Medicine Journal MAGNA MEDICA: Berkala Ilmiah Kedokteran dan Kesehatan PengabdianMu: Jurnal Ilmiah Pengabdian kepada Masyarakat Surya Medika: Jurnal Ilmiah Ilmu Keperawatan dan Ilmu Kesehatan Masyarakat Medfarm: Jurnal Farmasi dan Kesehatan Open Access Indonesian Journal of Medical Reviews Gemakes: Jurnal Pengabdian Kepada Masyarakat Proceeding ISETH (International Summit on Science, Technology, and Humanity) Prosiding University Research Colloquium Jurnal Pengabdian Masyarakat Medika Biomedika
Riandini Aisyah
Universitas Muhammadiyah Surakarta
Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemistry Computer Science & IT Decision Sciences, Operations Research & Management Economics, Econometrics & Finance Education Engineering Environmental Science Health Professions Immunology & microbiology Law, Crime, Criminology & Criminal Justice Medicine & Pharmacology Nursing Public Health Social Sciences Other

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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 Abd Ghani, Mohd Faiz Ahmad Alrizaldi Alfajri, Asri Anam, Ilham Hafizha Maulana Angesti Atiqah Ranasatri Anggitaratri, Zakia Novi Anggreheni, Putri Dwi Anika Candrasari Anindita Putri Handayani Ariffah, Hilda Zaniba Arrohma, Farah Aryanto Asfarina, Fatin Ayyasi, Quanta Azenta, Moch. Tabriz Bestari, Rochmadina Brilliantama, Fandy Akbar Devi Usdiana Rosyidah Dwi Advina Herdiyanti Dyah Farida Inli Em Sutrisna Erika Diana Risanti Estu Puguh Prabancono Faatiha, Arsyal Wanda Fauzi, Favian Fauzi, Favian Arriella Shabri Ikmal Fikri, Muhammad Ihsanul Fitri, Alifah Aulia Graffico Eryza Oldiara Gunawan, Ryan Budi Haliza, Sheli Nur Handayani, Anindita Putri Herdiyanti, Dwi Advina Hidayah Karuniawati Hidayatullah, Muhammad Alim Abdul Majid Iin Novita Nurhidayati Mahmuda Indra Nuroso Jatmiko, Safari Kamila, Aulida Azkia Kumala, Aswa Arsa Kurniati, Yuni Prestyo Lestari, Nining Listiana Masyita Dewi Mapa, Anna Rochim Maulida Rahmah, Maulida Maulida, Amira Hasna Maylafaiza, Annisa Mitoriana Porusia Muhamad Irfan Hidayatullah Muhammad Adha Muhammad Alim Abdul Majid Hidayatullah Nafisa, Balqis Najmii, Muhammad Firoos Allaam Nordin, Noraziah Novita, Iin Nur Mahmudah Nur Mahmudah Nurhaliza, Sheli Nurhayani Nurhayani nurhayani Nurhayani, N Nuroso, Indra Pambudi, Nasrurrofiq Risvana Bayu Peni Indrayudha Prabancono, Estu Puguh Prabowo, Nurhasan Agung Pratama, Nur Puspitasari, Metana Rahayu, Destri Ramadhani, Marsyanda Ratnasari Bondan Wijayanti Reisya Tiara Kandita Reisya Tiara Kandita, Reisya Tiara Retno Sintowati - Rif'aini, Fidhia Nur Rochmadina Suci Bestari Rohman, Raihan Fadzlur Rohmaniar, Delianti Roslan, Nuruliza Ryan Budi Gunawan Ryanuranti , Rahma Ghaida Safari Wahyu Jatmiko Salsabila, Nabila Mutia Sella Felina Setiani, Hilda Sholeh, Muhammad Dzikru Irfan Sri Wahyuni Sri Wahyuni Sukardi, Nadya Sulistiyo, Azka Hafiy Sulistyo, Ayu Indah Supraba, Intan Pratiwi Suryani, Latifah Syahida, Safira Tara , Irmanawati Audhina Nirmala Tolibin, Restu Triwulandani Tri Agustina, Tri tri wahyuni Usdiana Rosyidah, Devi Utami, Aurelia Ratna Utami, Indari Wafiq, Muhammad Azzim Wahyu Jatmiko, Safari Wibowo, Haryo Kunto Wijayanti, Ratnasari Bondan Wulandari Berliani Putri Wulandari Berliani Putri, Wulandari Berliani