HANIF ADI PRAYOGA, NIM. C12020019 (2024) ANALISIS MOLECULAR DOCKING POTENSI SENYAWA TANAMAN PEGAGAN (Centella asiatica) SEBAGAI PENGOBATAN TBC PARU DENGAN MENGHAMBAT BAKTERI Mycobacterium tuberculosis. Skripsi thesis, UNIVERSITAS MUHAMMADIYAH GOMBONG.

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Abstract

Background: Pulmonary tuberculosis (TB) is a global health problem. This disease is caused by the bacterium M. tuberculosis and is transmissible. The Global TB Report 2023 indicates that Indonesia ranks second in the world for the highest burden of TB cases. Isoniazid, one of the first-line drugs for TB, often faces resistance. The pegagan plant has potential for development as an alternative anti- TB treatment. Purpose: This study aims to determine the potential of active compounds from the Centella asiatica plant as anti-TB agents by targeting polyketide synthase 13 (Pks13) and Dihydrofolate reductase (DHFR). Method: This study was conducted in silico using molecular docking methods to evaluate interactions between the proteins Pks13 and DHFR and test compounds, with the aid of Auto dock software. The test compounds used meet the criteria for drug-likeness, pharmacokinetics, and toxicity. Isoniazid was used as a comparator. Subsequent analysis was performed using ANOVA. Results: The screening results of compounds from the pegagan plant identified three compounds meeting the criteria: asiaticin, beta-Caryophyllene, and centellin. The docking results showed binding energies for the compounds with protein 4KM2 as follows: asiaticin -6.99 kcal/mol, beta-Caryophyllene -6.47 kcal/mol, and centellin -6.73 kcal/mol. For protein 5V3Y, the binding energies were: asiaticin - 3.89 kcal/mol, beta Caryophyllene -6.38 kcal/mol, and centellin -5.66 kcal/mol. Conclusion: Based on the results, the secondary metabolite from the pegagan plant with the best potential as an anti-TB agent is asiaticin, which demonstrates the strongest interaction by forming hydrogen bonds. Recommendation: It is recommended to compare docking results using other software and conduct in vitro and in vivo testing.

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