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Max Revolta John Runtuwene
Department of Chemistry, Sam Ratulangi University Manado, Indonesia

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A Aktivitas Antikanker Sel Murine Leukimia P-388 dan Analisis ADMET Senyawa Bioaktif Ekstrak Metanol Kayu Lawang secara In Silico Jonathan Cavin Ezra Sinaga; Hartanto Bisma; Dewa Gede Katja; Lidya Irma Momuat; Max Revolta John Runtuwene
Jurnal Ilmiah Sains Volume 25 Issue 1, April 2025
Publisher : Sam Ratulangi University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35799/jis.v25i1.59759

Abstract

Lawang wood (Cinnamomum culilaban L. Presl.) is often used by the public as a traditional medicine. It has been studied to have inhibitory activity on one type of murine leukemia cell protein P-388, namely cyclin-dependent kinase 2, this protein is important in the process of blood cell malignancy. This research aims to determine the potential of the bioactive compounds contained in lawang wood in inhibiting the action of the cyclin-ependent kinase 2 protein (PDB ID: 5D1J) by molecular docking as well as evaluating the physicochemical and pharmacokinetic properties of lawang wood bioactive compounds. lawang wood bioactive compounds were extracted using methanol solvent and identified using Gas Chromatography-Mass Spectrometer (GC-MS). Molecular docking was carried out using PyRx software by docking at the active site of the cyclin-ependent kinase 2 protein receptor followed by Lipinski's rule of five testing, and ADMET screening using SwissADME and admetSAR. The GC-MS results of lawang wood methanol extract contained 9 bioactive compound components. The molecular docking results were compared with the molecular docking results of the native ligand which was used as a control in this study. Based on the results obtained, the compound 4-Phenylpyrazolidine-3,5-dione has the lowest binding affinity value (-7,7 kcal/mol). The five best compounds, namely 4-Phenylpyrazolidine-3,5-dione, 2H-1-Benzopyran-2-one, 5,7-dimethoxy-, 2H-1-Benzopyran-2-one, 4,7-dimethoxy-, Camphore, and Safrole fulfilled Lipinski's rules and showed good results in ADMET analysis. Keywords: Cinnamomum culilaban L Presl.; mololecular docking; cyclin-dependent kinase 2; ADMET predictions