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All Journal Jurnal Farmasi Udayana Indonesian Journal of Chemical Science
Alya Puteri Agustina Pribadi
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Chemical Engineering, Chemistry & Bioengineering Chemistry Medicine & Pharmacology

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Studi In Silico Senyawa Daun Sirsak (Annona muricata L.) Sebagai Inhibitor BRAF V600E Pada Kanker Melanoma Audry Rahma Dewayani; Salsabil Ghaliya; Natashya Parameswari; Alya Puteri Agustina Pribadi; Husna Muharram Ahadi; Diah Lia Aulifa; Angela Alysia Elaine; Bernap Dwi Putra Sitinjak
Jurnal Farmasi Udayana Vol. 11, No. 2, Tahun 2022
Publisher : Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24843/JFU.2022.v11.i02.p07

Abstract

Melanoma is a cancer that develops in melanocytes and manifests itself on the skin as lumps and uneven skin pigmentation. A chemotherapeutic medication called Vemurafenib is one of the medicines used to treat this malignancy. Chemotherapeutic drugs, on the other hand, are known to induce a variety of adverse effects in the body, thus alternative substances with the same potential but fewer side effects must be sought. This study was conducted utilizing an in silico technique, which included molecular docking, as well as Lipinski rules and PreADMET to predict the pharmacokinetic profile. Compounds found in soursop leaves (Annona muricata L.) have been shown to inhibit cell division by interacting with the BRAF V600E receptor. Reticuline has a Gibbs energy of -8.78; a 395.39 nM inhibition constant; and binds to the amino acids GLN A:530, CYS A: 532, and ASP A: 594.
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 Angela Alysia Elaine Audry Rahma Dewayani Bernap Dwi Putra Sitinjak Diah Lia Aulifa Diffa Hauna F. Pakhrul Halwa Aulia Nurdin Husna Muharram Ahadi Kevin Gabriel Natashya Parameswari Natasya Prameswari Rizky Prasiska Wulandari Sabiq Salmandhiya Harits Salsabil Ghaliya