Immunomodulator From Andrographis Paniculata In Silico Approach Through Docking Análysis And Admet Predictions

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Fortuna Dwiningsih , Ika Yustisia , Sulfahri

Abstract

One of the medicinal plants which has activity as an immunomodulator is bitter Andrographis paniculata. The immunomodulatory activities of Andrographis paniculata extract and its components (Andrographolide) is to decreased secretion of Interleukin-2. This study aimed to discover bioactivity of Andrographolide compound from Andrographis paniculata for immunomodulatorbased on reverse docking studies. Structures of chemical constituents of Andrographis paniculata (Andrographolide) was collected from published literature. The water molecule and ligands were removed by using PyMOL v1.7.4.5 Software (Schrödinger). Molecular docking experiments were performed using the PyRx 0.8 software. Prediction and significant descriptors of Physicochemical Properties, Lipophilicity, Pharmacokinetics and Druglikeness properties of the compounds were predicted using Swissadme. Andrographolide has greater potential as an immunomodulator compared to Muramyl dipeptide based on its binding affinity and intermolecular interactions. The binding affinity of Andrographolide with interleukin-2 protein is -6.9, while binding affinity interleukin-2 with the control compoundMuramyl dipeptide is -5.6. AMES Test showed that Andrographolide is not potential mutagens and not carcinogens. Druglikeness prediction showed that Andrographolide fulfil the rules of Lipinski, Ghose, Veber, Egan and Muegge with 0.55 Bioavailability Score.

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