DIMAS AJI PRATAMA, NIM. 2021050061 (2025) ANALISIS MOLECULAR DOCKING POTENSI SENYAWA PADA JERUK BALI (Citrus maxima) SEBAGAI ANTITUBERKULOSIS. Skripsi thesis, UNIVERSITAS MUHAMMADIYAH GOMBONG.

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Abstract

Background: Tuberculosis (TB) is a chronic infectious disease caused by Mycobacterium tuberculosis. It is among the top 10 causes of death worldwide and a leading cause of death from a single infectious agent. Isoniazid is one of the first-line drugs used for TB treatment; however, resistance to this drug is common. Pomelo (Citrus maxima) has potential to be developed as an alternative treatment for TB. Objective: This study aims to identify potential anti-tuberculosis drug candidates from grapefruit that can inhibit the proteins Polyketide Synthase 13 (Pks13) and Enoyl Acyl Carrier Protein Reductase (InhA) through in silico molecular docking methods, based on binding affinity and the types of interactions formed. Methods: This study is a computer-based in silico experimental research that aims to evaluate compounds from pomelo (Citrus maxima) against the Pks13 and InhA proteins using molecular docking methods, based on binding affinity values and the types of interactions formed. Results: From the screening of compounds in pomelo, one compound met the requirements: 5-Methoxypsoralen. The docking results showed that this compound bound to the Pks13 protein with a binding affinity of -6.18 kcal/mol, forming one hydrogen bond and seven hydrophobic interactions. For the InhA protein, it had a binding affinity of -7.50 kcal/mol, forming two hydrogen bonds and twelve hydrophobic interactions. Conclusion: The compound 5-Methoxypsoralen from grapefruit has potential as a candidate anti-tuberculosis drug. Recommendation: It is necessary to compare the docking results using molecular dynamics and conduct further in vitro and in vivo testing.

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