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All Journal Indonesian Journal of Pharmaceutical Science and Technology Indonesian Journal of Chemical Science
Wulandari, Rizky Prasiska
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Chemistry Computer Science & IT Medicine & Pharmacology 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.
In Silico Screening of Soursop Leaf (Annona muricata L.) Secondary Metabolites as Potential Estrogen Receptor Alpha Inhibitors Kautsar, Fachrizal Dwi; Sianipar, John Ebenezer; Haiba, Ulaya Warda; Fathinabila, Neysa Zahra; Wulandari, Rizky Prasiska; Nurdin, Halwa Aulia; Nuwarda, Rina Fajri
Indonesian Journal of Pharmaceutical Science and Technology Vol 12 (2025): Vol. 12 Suppl. 3
Publisher : Indonesian Journal of Pharmaceutical Science and Technology

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24198/ijpst.v12i3.70710

Abstract

Breast cancer is the most prevalent malignancy among women worldwide. Estrogen receptor alpha (ERα) plays a critical role in regulating cancer cell proliferation, differentiation, and survival, making it an important therapeutic target. Annona muricata Linn. has attracted considerable attention because its leaves contain diverse secondary metabolites with reported anticancer activities, making them a promising source of potential ERα inhibitors. Therefore, this study aimed to evaluate the inhibitory potential of ten selected secondary metabolites from A. muricata leaves against ERα using an in silico approach. Drug-likeness and pharmacokinetic properties were assessed using Lipinski’s Rule of Five and ADMET prediction. Ligand-based pharmacophore modeling was performed, followed by pharmacophore-based virtual screening and molecular docking. Four compounds, namely chlorogenic acid, luteolin, quercetin, and daidzein, fulfilled the pharmacophore criteria with fit scores of 47.17; 47.17; 47.17; and 46.97, respectively, and were subsequently evaluated by molecular docking. Among them, daidzein exhibited the strongest inhibitory potential, with a binding free energy of −8.56 kcal/mol and an inhibition constant of 513.26 nM. Overall, these findings suggest that daidzein is the most promising secondary metabolite of A. muricata leaves for ERα inhibition and may serve as a lead compound for further computational and experimental validation.
Co-Authors Anjelina, Martina Fathinabila, Neysa Zahra Febriyanti, Selly Trianingrum Haiba, Ulaya Warda Kautsar, Fachrizal Dwi Nurdin, Halwa Aulia Renaldi, Fahri Rina Fajri Nuwarda, Rina Fajri Shabira, Kalya Kama Sianipar, John Ebenezer