Docking Ginsenosida Rg3 pada ALK Kanker Paru

Abstract. Lung cancer, particularly non-small cell lung cancer (NSCLC), is a leading cause of cancer-related mortality worldwide. Anaplastic Lymphoma Kinase (ALK) is a crucial therapeutic target in NSCLC, and the discovery of novel inhibitors remains essential. Ginsenoside Rg3, a bioactive compound derived from Panax ginseng, has been reported to exhibit anticancer activity through various molecular pathways. This study aimed to evaluate the potential of Ginsenoside Rg3 as an ALK inhibitor using a molecular docking approach. The 3D structure of ALK (PDB ID: 2XP2) was obtained from the Protein Data Bank, and the ligand structure was sourced from PubChem. Docking simulations were performed using AutoDock Tools 1.5.7, and interactions were analyzed using Discovery Studio Visualizer. The results revealed a binding affinity of –6.33 kcal/mol, with key residues such as ASP1203, SER1206, and GLU1210 forming hydrogen bonds and hydrophobic interactions. These findings suggest that Ginsenoside Rg3 has a favorable binding profile toward ALK and holds potential as a natural-based candidate for lung cancer therapy. Further experimental studies are needed to validate its biological activity. Abstrak. Kanker paru, khususnya jenis non-small cell lung cancer (NSCLC), merupakan salah satu penyebab kematian tertinggi akibat kanker secara global. Protein Anaplastic Lymphoma Kinase (ALK) merupakan target terapi yang penting dalam NSCLC, dan pencarian inhibitor baru terus dikembangkan. Ginsenosida Rg3, senyawa aktif dari Panax ginseng, diketahui memiliki aktivitas antikanker melalui berbagai jalur molekuler. Penelitian ini bertujuan mengevaluasi potensi Ginsenosida Rg3 sebagai inhibitor ALK menggunakan pendekatan molecular docking. Struktur protein ALK diperoleh dari PDB (ID: 2XP2) dan ligan Rg3 dari PubChem. Docking dilakukan menggunakan AutoDock Tools 1.5.7, dan interaksi dianalisis melalui Discovery Studio Visualizer. Hasil menunjukkan nilai binding affinity sebesar –6,33 kcal/mol, dengan keterlibatan residu aktif seperti ASP1203, SER1206, dan GLU1210 dalam pembentukan ikatan hidrogen dan interaksi hidrofobik. Temuan ini menunjukkan bahwa Ginsenosida Rg3 memiliki afinitas ikatan yang cukup baik terhadap ALK dan berpotensi sebagai kandidat awal untuk pengembangan terapi kanker paru berbasis bahan alam. Studi lanjutan diperlukan untuk mengonfirmasi aktivitas biologisnya secara eksperimental.