Analisis In Silico Senyawa-Senyawa Kimia Terpilih Daun Jeruju (Acanthus ilicifolius L.) terhadap Reseptor Histamin H2

Abstract

Background: Gastric ulcers are inflammations of the stomach that occur due to injuries to the stomach caused by the hypersecretion of stomach acid, which erodes the mucosal layer of the stomach. Jeruju (Acanthus ilicifolius L.) is a plant that contains chemical compounds that are thought to have anti-gastric ulcer effects. In silico analysis is a computational-based research method used to analyze chemical compounds' chemical properties for specific drug action targets. Objective: The objective of this study is to find out if selected chemical compounds in Jeruju leaves can bind to histamine H2 receptors in silico as potential candidates for anti-gastric ulcers. Method: The study uses prediction of biological activity using PASS Online and Lipinski's rule of five tests. The histamine H2 receptor is downloaded via the Protein Data Bank (PDB) with code 6H7J. The two and three-dimensional shapes of test compounds are downloaded via the Pubchem website. Molecular docking is then conducted using AutoDock Vina software and assessed based on the resulting docking score. Results: The results show that the selected compound Acanthus ilicifolius L. had the lowest docking score, namely the compound Cholest-5-EN-3-one (-10,938 kcal/mol), which was lower than the comparison compound ranitidine (-5,897 kcal/mol). Conclusion: The selected compound Acanthus ilicifolius L. can attach to the histamine H2 receptor in silico and has a lower docking score than the comparison compound ranitidine. Therefore, it can be considered a potential candidate for antigastric ulcers.