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All Journal Tropical Medicine Journal Journal of the Medical Sciences (Berkala Ilmu Kedokteran) Pharmaciana: Jurnal Kefarmasian Jurnal Teknosains Program Kreativitas Mahasiswa - Penelitian Indonesian Journal of Biotechnology Majalah Obat Tradisional Science and Technology Indonesia Indonesian Journal of Chemistry Jurnal Pendidikan Kedokteran Indonesia: The Indonesian Journal of Medical Education Molluca Journal of Chemistry Education (MJoCE) Jurnal Penelitian Pendidikan, Psikologi Dan Kesehatan (J-P3K) Journal of Multidisciplinary Applied Natural Science Makara Journal of Science Occupational and Environmental Medicine Journal of Indonesia Engagement: Jurnal Pengabdian Kepada Masyarakat Indonesian Journal of Pharmacology and Therapy
Eti Nurwening Sholikhah
Departement Of Pharmacology And Therapy, Faculty Of Medicine, Public Health, And Nursing, Universitas Gadjah Mada
Religion Agriculture, Biological Sciences & Forestry Arts Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Education Energy Environmental Science Health Professions Immunology & microbiology Industrial & Manufacturing Engineering Materials Science & Nanotechnology Mathematics Mechanical Engineering Medicine & Pharmacology Neuroscience Nursing Physics Public Health Social Sciences

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Journal : Makara Journal of Science

 1 
Design and In Silico Modeling of Heterocyclic-based Xanthone Derivatives as Potential Anticancer Agents Through Tyrosine Kinase Inhibition Kurniawan, Yehezkiel Steven; Yudha, Ervan; Fatmasari, Nela; Yogaswara, Radite; Pranowo, Harno Dwi; Sholikhah, Eti Nurwening; Jumina, Jumina
Makara Journal of Science Vol. 30, No. 1
Publisher : UI Scholars Hub

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Abstract

Cancer is one of the deadliest diseases nowadays, and tyrosine kinase receptors play crucial roles in cancer cell survival, differentiation, proliferation, and migration. This study designed and developed a new inhibitor from heterocyclic-based xanthone derivatives to target two tyrosine kinase receptors, epidermal growth factor receptor (EGFR) and platelet-derived growth factor receptor (PDGFR), through in silico screening. Eighteen heterocyclic-based xanthones were evaluated through molecular docking for both receptors. All heterocyclic-based xanthones gave the root mean square deviation (RMSD) value lower than 2.00 Å. Xanthone with isobenzothiazole substituent (iBzThio) was found as the most potent inhibitor with binding energies of -10.60 and -12.90 kcal/mol against EGFR and PDGFR, respectively. Further investigation has been performed through molecular dynamics (MD) simulation for 100 ns. From the results of MD simulations, i.e., RMSD, root mean square fluctuation, radius of gyration, solvent accessible surface area, hydrogen bonds, and binding energy parameters, as well as secondary structure fraction, dictionary of protein secondary structure, and Ramachandran plot, iBzThio demonstrated good stability to interact with the active site of both receptors. The binding energies of IBzThio against EGFR and PDGFR receptors were -12.58 and -12.61 kcal/mol after the MD simulations, indicating its potential application as an effective tyrosine kinase inhibitor.
Co-Authors Achmad Djunaidi Achmad Djunaidi Adisty Ridha Damasuri Adisty Ridha Damasuri ADITYA NUGRAHA Aditya Nugraha Aflifia Birruni Sabila Agus Dwi Ananto, Agus Anak Agung Ayu Niti Wedayani Anak Agung Ngurah Nata Baskara Andi Hairil Alimuddin Arta Farmawati Asysyifa, Azzahra Bayu Putra Chairil Anwar Chairil Anwar Danang Setia Budi Demianus Tafor Demianus Tafor Dian Permata Sari Dicky Moch Rizal Dicky Moch Rizal Dwi Aris Agung Nugrahaningsih Dwi Cahyani Ratna Sari E. Elsa Herdiana Murhandarwati Ema Damayanti Erna Kristin Erwin Astha Triyono Faris Hermawan Fatimi, Hana Anisa Fatmasari, Nela Fitria, Anggit Gandes Retno Rahayu Hanggoro Tri Rinonce Harizal Harizal Harno Dwi Pranowo Harno Dwi Pranowo Harno Dwi Pranowo Hera Nirwati Iin Narwanti Ikhsan Nur Salim Ikhsan Nur Salim Iqmal Tahir JAKA WIDADA Jaya, Sudi Indra Jeffry Julianus Jumina Jumina Jumina Jumina Jumina Jumina Jumina Jumina Jumina Jumina Jumina Jumina Jumina Kasta Gurning Kurniawan, Yehezkiel Steven Laela Hayu Nurani Mae Sri Hartati Wahyuningsih Mahardika Agus Widjayanti Mahardika Agus Wijayanti Mahardika Agus Wijayanti Mahardika Agus Wijayanti Mahardika Agus Wijayanti Marlinda, Wade Masriani . Maulina Diah Maulina Diah Maya Dian Rakhmawatie Mega Pandu Arfiyanti Mia Munawaroh Yuniyanti Muhammad Idham Darussalam Mardjan Muhammad Kusumawan Herliansyah Muhammad Yusron Maulana El-Yunusi Mujur Mujur Mustafa Mustafa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Muthia Rahayu Iresha Muthia Rahayu Iresha Nendrowati Nendrowati Ngatidjan Ngatidjan Nurrahma, Bira Arumndari Nursofia, Baiq Ike Pramana Pananja Putra Pratiwi, Woro Rukmi Pratiwi, Woro Rukmi Priastomo, Yoga Primahana, Gian Priska Ernestina Tenda Priyangga, Krisfian Tata Aneka Pulung, Maria Ludya Ratna Sari RATNA SARI Respati Tri Swasono Rina Susilowati Rul Afiyah Syarif Ruslin Hadanu Sabirin Mastjeh Sabirin Mastjeh Sabirin Mastjeh Sabirin Mastjeh Sabirin Matsjeh Sabirin Matsjeh Samekto Wibowo Samekto Wibowo Setyo Purwono Sitarina Widyarini Susi Iravati Susi Iravati Syarifa, Cut Alima Teguh Triyono Titik Nuryastuti Tri Joko Raharjo Tri Murini Tri Ratnaningsih Wahyu Nitari Wahyu Widyaningsih Wibowo, Susalit Setya Widodo, Irianiwati Widya Wasityastuti Winarto Haryadi Wiyono, Tri Yacobus Christian Prasetyo Yogaswara, Radite Yudha, Ervan Yuniyanti, Mia Munawaroh Zulfa Faiqoh