Analisis In Silico Kandungan Senyawa Kimia Terpilih dari Daun Sambiloto (Andrographis Paniculata) Terhadap Enzim Inos (Inducible Nitric Oxide Synthase) sebagai Anti Inflamasi

Abstract

Background: Inflammation is a response of the body to injury or infection. NO synthase is an enzyme that produces NO from the main substrate of the amino acid L-arginine. Sambiloto (Andrographis paniculata) as a medicinal plant contains andrographolide which is thought to have an anti-inflammatory effect. In silico is a computational-based research to analyze a chemical compound that has chemical properties against a specific drug target. Objectives : The purpose of this study was to determine the potential of selected compounds from Andrographis paniculata leaves against the iNOS (inducible Nitric Oxide Synthase) enzyme in inhibiting more targeted inflammation In Silico. Methods : Prediction of biological activity using the PASS Online web, Lipinski's Rule of five test, Pre-ADMET test. iNOS receptor download via Protein Data Bank (PDB) with code 3EJ8. Two- and three-dimensional models are downloaded using the website. Molecular docking parameters using AutoDock Tools ver 1.5.6 software. assessed based on the resulting docking score. Results : The results of the molecular analysis showed that the selected compound Andrographis paniculata had a stronger interaction with the iNOS (inducible Nitric Oxide Synthase) receptor than the comparison compound, N-Omega-Nitro-OArginine Methyl Ester, which was seen from the lower docking score. Isoandrographolide (-5.58 kcal/mol), andrograpanin (-5.43 kcal/mol), neoandrographolide (-5.54 kcal/mol), andrographolide (-4.73 kcal/mol), 14 - deoxy-11 , 12-didehydroandrographolide (-4.94 kcal/mol), 14-deoxy-14.15dehydroandrographolide (-4.88 kcal/mol), 14-deoxyandrographolide (-4.95 kcal/mol), and comparator L. -NAME (-3.4 kcal/mol). Conclusion : The selected compound Andrographis paniculata has the potential as an anti-inflammatory as evidenced by the lower docking score compared to the comparison compound.