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All Journal Jurnal Sosial Ekonomi Pertanian BERKALA SAINSTEK AGRIEKONOMIKA Pelita Perkebunan Suluh Pembangunan: Journal of Extension and Development AJIE (Asian Journal of Innovation and Entrepreneurship) UNEJ e-Proceeding Mimbar Agribisnis: Jurnal Pemikiran Masyarakat Ilmiah Berwawasan Agribisnis JEPA (Jurnal Ekonomi Pertanian dan Agribisnis) SELAPARANG: Jurnal Pengabdian Masyarakat Berkemajuan Jurnal Agribest Agritrop : Jurnal Ilmu-Ilmu Pertanian (Journal of Agricultural Science) Jurnal Ilmiah Inovasi Jurnal Ilmiah RESPATI AGRITEXTS: Journal of Agricultural Extension Kirana: Jurnal Komunikasi dan Penyuluhan Pertanian MIMBAR INTEGRITAS Indonesian Chimica Letters Prosiding Seminar Nasional Pengabdian kepada Masyarakat (SINAPMAS)
Sudarko Sudarko
Universitas Jember
Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemistry Computer Science & IT Control & Systems Engineering Decision Sciences, Operations Research & Management Economics, Econometrics & Finance Education Engineering Environmental Science Health Professions Languange, Linguistic, Communication & Media Law, Crime, Criminology & Criminal Justice Mathematics Medicine & Pharmacology Nursing Physics Public Health Social Sciences Other

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Journal : BERKALA SAINSTEK

 1 
Virtual Screening of Inhibitor Compounds for HL-60 Cell Line Using QSAR and Molecular Docking Approaches Putri Handayani, Maulina Surindri; Sudarko, Sudarko; Nugraha, Ari Satia
BERKALA SAINSTEK Vol 12 No 1 (2024)
Publisher : Universitas Jember

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.19184/bst.v12i1.42341

Abstract

Leukaemia is a type of heterogeneous malignancy disease in which the number of immature white blood cells in the bone marrow is increased or poorly differentiated. Inhibitors of HL-60 cell line are important drugs in the treatment of leukaemia. This study aims to identify potential inhibitors for HL-60 leukaemia cells using virtual screening with QSAR and molecular docking approaches. The best QSAR model obtained was the model with R2 testing value of 0.72. The best model was applied to the Enamine database, obtained 3,841,278 compounds with pIC50 above 9 were clustered to end up with 50 inhibitor candidate compounds. The compounds were further studied through molecular docking against CDK- 2 and BCL-2 target proteins with binding free energy analysis. Screened compounds have high inhibitory potential against CDK-2 and BCL-2 target proteins in HL-60 cells which can be proposed as potential inhibitors of HL-60 cells. These compounds can be further tested for the development of more effective antileukaemia drugs.
Co-Authors AA Sudharmawan, AA Achmad Saenimun'im Hidayat Ainul Musta’ inah Alfian Futuhul Hadi Alfida Suwaji Florinsa Anak Agung Istri Ratnadewi Ankardiansyah Pandu Pradana Anna Fatchiya Ari Satia Nugraha Atira Zahra Afifah Damayanti, Wilda Ayu Djoko Soejono Dyah Ayu Savitri Evita Soliha Hani Gadis Dewi Valentina Halimatus Sa’diyah Hapsari, Triana Dewi Herry Purnomo, Bambang Hesti Herminingsih Hesti Herminingsih Isnaini, Anni Alifatul Iswati Iswati Joni Murti Mulyo Aji Julian Adam Rdjal Kholifatus Saadah Kholifatus Saadah, Kholifatus Kristiyono, Rimba Candra Lenny Widjayanthi Luh Putu Suciati Luluk, Hadiqotul Ma'ruf Asbullah Mochammad Wildan Djatmiko Mochammad Wildan Jadmiko Mochammad Wildan Jadmiko Moh Hanafi Nyoman Gede Krishnabudi Prabowo Tjitropranoto Prabowo Tjitropranoto Putri Handayani, Maulina Surindri Rachmi Masnilah Rdjal, Julian Adam Rizki Dedi Rokhani Rokhani Rokhani, Rokhani Saifuddin Sinaga, Dewi Kristin Soetriono Soetriono Sofia Sofia Sofia Sofia Sri Subekti Sugeng Winarso Sumardjo Viana Indarwati Wilda Ayu Damayanti Wuryanti Handayani Yuli Hariyati Yunita, Vina