Penambatan Molekuler Senyawa Bioaktif dari Ekstrak Etanol Daun Pangi (Pangium edule) Terhadap Reseptor Protease HIV-1
Abstract
ABSTRAK
Human Immunodeficiency Virus (HIV) merupakan virus yang menyerang sistem kekebalan tubuh, dan pada akhirnya dapat menyebabkan Acquired Immune Deficiency Syndrome (AIDS). Daun Pangi (Pangium edule) yang sering digunakan sebagai sayuran oleh masyarakat di Sulawesi Utara, telah diteliti memiliki efek penghambatan pada enzim protease HIV-1. Penelitian ini bertujuan untuk mengevaluasi potensi senyawa bioaktif yang terkandung dalam daun Pangi dalam menghambat protease HIV-1 secara in silico. Senyawa ini diekstraksi menggunakan etanol dan ditentukan menggunakan Gas Chromatography-Mass Spectrometer (GC-MS). Penambatan molekul dilakukan menggunakan program Autodock Vina dengan menambatkan senyawa yang telah ditentukan pada situs aktif reseptor protease HIV-1 (PDB ID: 3NU3). Hasil GC-MS dari ekstrak etanol daun Pangi menunjukkan 12 komponen senyawa. Senyawa-senyawa ini digunakan sebagai ligan untuk ditambatkan pada protease HIV-1. Hasil penambatan senyawa-senyawa tersebut dibandingkan dengan hasil penambatan amprenavir yang digunakan sebagai ligan kontrol. Studi penambatan molekuler menunjukkan bahwa Phytol merupakan ligan dengan nilai afinitas pengikatan terendah (-8,8 kkal / mol).
Kata kunci: Pangi; penambatan molekuler; protease HIV-1
Molecular Docking of Bioactive Compounds from Pangi (Pangium edule) Leaves Ethanol Extract Against HIV-1 Protease
ABSTRACT
Human Immunodeficiency Virus (HIV) is a virus that attacks the immune system and can eventually cause Acquired Immune Deficiency Syndrome (AIDS). The leaf of Pangi (Pangium edule), which is often used as a vegetable by people in North Sulawesi, has been investigated to have an inhibitory effect on the HIV-1 protease enzyme. This study aimed to evaluate the potential of bioactive compounds contained in Pangi leaves in inhibiting HIV-1 protease by using in silico analysis. These compounds were extracted using ethanol and determined using a Gas Chromatography-Mass Spectrometer (GC-MS). The evaluation was carried out using the Autodock Vina program by docking the determined compounds on the active site of the HIV-1 protease receptor (PDB ID: 3NU3). There were 12 compounds detected in the ethanol extract of Pangi leaves, which were then used as ligands, and the results were compared with amprenavir as a control ligand. Molecular docking study showed that Phytol was the ligand with the lowest binding affinity value ( -8.8 kcal/mol).
Keywords: Pangi; molecular docking; HIV-1 protease
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DOI: https://doi.org/10.35799/jis.21.1.2021.30282
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