#TITLE_ALTERNATIVE#

• Main Author: FEBRIANI SURONO NIM : 10714066, CYNTHIA
• Format: Final Project
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/26331
• Institution: Institut Teknologi Bandung

Acute respiratory infection (ARI) is one of the epidemic disease since 1918 until now that can be affected <br /> <br /> by Influenza A virus infection. WHO has recommended oseltamivir and zanamivir to suppress the virus in <br /> <br /> the body by inhibiting neuraminidase (NA) activity. Unfortunately, resistance in oseltamivir has been <br /> <br /> reported due to of mutation in NA. Therefore, new drugs have been targeted to RNA polymerase such as <br /> <br /> favipiravir, pimodivir, and baloxavir marboxil, that is more persistent to mutation. Natural compounds <br /> <br /> have many uses, one of which can act as antiviral agent such as allicin, andrographolide, anethole, <br /> <br /> chlorogenic acid, capsaicin, emodin, eugenol, gingerol, hesperidine, kaempferol, xanthone, and <br /> <br /> asiaticoside. This study was aimed to predict activity and toxicity of the natural compound as RNA <br /> <br /> Polymerase Influenza A virus. Docking simulation was performed to PA-N H1N1 (PDB ID: 4ZI0), PA-CTD <br /> <br /> H1N1 (PBD ID: 5IEQ), PB2 H3N2 (PDB ID: 4NCM), PA-N H5N1 (PDB ID: 3HW3), PB2 H5N1 (PDB ID: 4CB5), <br /> <br /> and mutant protein PA-CTD L666F and PB2 M431I (made via PyMol). 3D structure of natural compounds <br /> <br /> were made with GaussView then optimized with Gaussian 09W. The optimization results were docked to <br /> <br /> target protein that has been validated with AutodockTools. The compounds that have activity was further <br /> <br /> tested with ADMET Predictor and Toxtree to predict the toxicity of the compound. The compound with <br /> <br /> lowest toxicity was analyzed for its interaction compared to the standard/positive control. Based on the <br /> <br /> analysis of the results, the compounds with good interaction and the lowest toxicity for PA-CTD and PA-N <br /> <br /> H1N1 is anethole with bond energy of -3.1 kcal/mol and -3.39 kcal/mol, PA-CTD L666F and PA-N H5N1 is <br /> <br /> xanthone with bond energy of -3.54 kcal/mol and-3.35 kcal/mol, PB2 H3N2 and PB2 M431I is chlorogenic <br /> <br /> acid with bond energy of -6.12 kcal/mol and -6.07 kcal/mol, and PB2 H5N1 is emodin with bond energy of <br /> <br /> -6.23 kcal/mol. <br />