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Kevin Gabriel
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Chemical Engineering, Chemistry & Bioengineering Chemistry

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In Silico Study of Secondary Metabolite Compounds in Parsley (Petroselinum crispum) as a Drug Therapy for Blood Cancer (Myeloproliferative Neoplasm (MPN)) targeting JAK-2 Rizky Prasiska Wulandari; Kevin Gabriel; Halwa Aulia Nurdin; Diffa Hauna F. Pakhrul; Sabiq Salmandhiya Harits; Natasya Prameswari; Alya Puteri Agustina Pribadi; Diah Lia Aulifa
Indonesian Journal of Chemical Science Vol 12 No 2 (2023)
Publisher : Universitas Negeri Semarang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15294/ijcs.v12i2.69942

Abstract

Myeloproliferative neoplasm (MPN) is a clonal hematopoietic stem cell disorder. A commonly found related gene mutation is a mutation of the JAK2 kinase, thus making it a potential MPN pharmacotherapeutic target. One such pharmacotherapeutic agent with this mechanism is Ruxolitinib, which has anemia and thrombocytopenia as side effects. Based on literature, the parsley herb has a potential as an anticancer. The activity of the secondary metabolites of parsley herb were tested on JAK2 in-silico, with the goal being to develop a potential MPN pharmacotherapeutic agent candidate with minimized side effects. This was done by redocking a native ligand (5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide) and docking 15 test ligands which are secondary metabolites of parsley herb to JAK2. The Gridbox that was used is situated on x center : 10.06, y center -7.342, z center -20.32 with 0.375 â„« units. The test ligand with the best binding potential to JAK2 is luteolin, with a binding energy of -8.13, inhibition constant of 1.1, hydrogen bonds on GLN A: 553, SER A: 698, LYS A: 581, GLN A: 626 VAL A: 629, and other bond types on ILE A: 559, LEU A: 579, LEU A: 680.
Co-Authors Alya Puteri Agustina Pribadi Diah Lia Aulifa Diffa Hauna F. Pakhrul Halwa Aulia Nurdin Natasya Prameswari Rizky Prasiska Wulandari Sabiq Salmandhiya Harits