KIKI DEWI RAHAYU, NIM. 202413067 (2025) PENGEMBANGAN PRODUK HERBAL SENYAWA AKTIF EKSTRAK BAWANG PUTIH (ALLIUM SATIVUM) SEBAGAI ANTI- TUBERCOLOSIS SECARA IN-SILICO. Professional Project Practice thesis, UNIVERSITAS MUHAMMADIYAH GOMBONG.

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Abstract

Background: Tuberculosis (TB), caused by Mycobacterium tuberculosis, remains a major global health threat, with Indonesia bearing a particularly high case burden. Garlic (Allium sativum) is rich in organosulfur compounds, notably Allicin and its derivatives, which have demonstrated broad-spectrum antimicrobial activity.Objective: This study aims to evaluate the in silico potential of the primary active compounds in Garlic as anti- TB agents by predicting their pharmacokinetic properties (ADME) and interaction affinity (inhibitory activity) against a key M. tuberculosis enzyme target: Enoyl-ACP Reductase (InhA, PDB ID: 4TRO).Methods: Eleven major compounds from Allium sativum were first screened via pharmacokinetic (ADME) analysis using the SwissADME platform to ensure compliance with Lipinski’s Rule of Five, predicting favorable oral bioavailability. Subsequently, molecular docking simulations were performed using PyRx/SwissDock software to predict binding affinities (AC Score) and ligand-protein interactions against InhA.Results: The screening revealed promising biopharmaceutical profiles. Molecular docking results showed that several compounds possess strong binding affinities for the InhA (4TRO) enzyme. The top three compounds with the highest binding affinities (most negative AC Scores) were: Diallyl Trisulfide (DATS) with an AC Score of -30.74, Ajoene with -24.06, and Allicin with -18.17. These high negative AC Scores indicate significant potential to inhibit InhA enzyme activity. These compounds also exhibited a favorable balance between lipophilicity and solubility (Swiss param Scores ranging from -6 to -774).Conclusion: This in silico study concludes that organosulfur compounds from Garlic, particularly Diallyl Trisulfide, Ajoene, and Allicin, possess suitable pharmacokinetic (ADME) profiles and demonstrate strong binding affinities toward the M. tuberculosis InhA enzyme target. Further in vitro and in vivo testing is highly recommended to validate these inhibitory activities.

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