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Renaldi, Fahri
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Chemistry Physics

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In Silico Study of Secondary Metabolite in Asiatic Pennywort (Centella asiatica) as a Drug Compound for Blood Cancer  (Acute Lymphoblastic Leukemia (ALL)) Targeting JAK-2 Receptor Anjelina, Martina; Renaldi, Fahri; Shabira, Kalya Kama; Febriyanti, Selly Trianingrum; Wulandari, Rizky Prasiska; Nurdin, Halwa Aulia; Nuwarda, Rina Fajri
Indonesian Journal of Chemical Science Vol. 14 No. 1 (2025): Indonesian Journal of Chemical Science
Publisher : Prodi Kimia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15294/ijcs.v14i1.8946

Abstract

Acute Lymphoblastic Leukemia (ALL) is a type of cancer with clinical manifestations such as fever, pallor, bleeding, children appear lethargic, bone and joint pain, enlarged liver, spleen, and enlarged lymph. One of the causes of ALL is due to mutations in the JAK-2 receptor. The purpose of this In Silico study is to find new candidate compounds as ALL therapy in Asiatic Pennywort (Centella asiatica) plant by Lipinski’s RO5 analysis, ADME-Tox, pharmacophore modelling, and molecular docking. The results showed that luteolin can be declared as a lead compound in Asiatic Pennywort plant that has potential in the treatment of acute lymphoblastic leukemia due to its interaction with JAK-2 receptor with an inhibition constant of 0.23736 uM and binding energy of -9.04 kcal/mol. In addition, the predictions of Lipinski's RO5 and ADME-Tox luteolin also meet the requirements to be made into oral preparations and further research can be carried out.
Co-Authors Anjelina, Martina Febriyanti, Selly Trianingrum Nurdin, Halwa Aulia Rina Fajri Nuwarda, Rina Fajri Shabira, Kalya Kama Wulandari, Rizky Prasiska