Indonesian Journal of Chemical Science
Vol 12 No 2 (2023)

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 (Padjadjaran University)
Kevin Gabriel (Unknown)
Halwa Aulia Nurdin (Unknown)
Diffa Hauna F. Pakhrul (Unknown)
Sabiq Salmandhiya Harits (Unknown)
Natasya Prameswari (Unknown)
Alya Puteri Agustina Pribadi (Unknown)
Diah Lia Aulifa (Unknown)



Article Info

Publish Date
27 Aug 2023

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 Å 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.

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