STUDI IN SILICO SENYAWA AKTIF BAWANG PUTIH (Allium sativum L.) SEBAGAI INHIBITOR ENZIM DIHYDROFOLATE REDUCTASE PADA MYCOBACTERIUM TUBERCULOSIS

Aulia, Aska Reisya (2026) STUDI IN SILICO SENYAWA AKTIF BAWANG PUTIH (Allium sativum L.) SEBAGAI INHIBITOR ENZIM DIHYDROFOLATE REDUCTASE PADA MYCOBACTERIUM TUBERCULOSIS. Sarjana thesis, Universitas BTH Tasikmalaya.

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Abstract

Abstrak Tuberkulosis (TB) masih menjadi masalah kesehatan global yang memerlukan pengembangan terapi baru. Penelitian ini bertujuan mengevaluasi potensi senyawa aktif bawang putih (Allium sativum) sebagai inhibitor enzim Dihydrofolate Reductase (DHFR) pada Mycobacterium tuberculosis secara in silico. Sebanyak 103 senyawa dianalisis menggunakan virtual screening, molecular docking, simulasi molecular dynamics, serta prediksi ADMET. Hasil menunjukkan bahwa ergosterol memiliki binding affinity terbaik (-10,31 kkal/mol) dan berinteraksi dengan residu penting pada binding pocket DHFR. Kompleks ergosterol–DHFR juga menunjukkan kestabilan tertinggi selama simulasi 100 ns. Selain itu, ergosterol memiliki absorpsi usus tinggi dan diprediksi tidak bersifat mutagenik. Hasil ini menunjukkan bahwa ergosterol berpotensi sebagai kandidat inhibitor DHFR pada M. tuberculosis. Kata kunci : Mycobacterium tuberculosis; Dihydrofolate Reductase; Allium sativum, Molecular Dynamics. Abstrac Tuberculosis (TB) remains a major global health problem that requires the development of novel therapeutic agents. This study aimed to evaluate the potential of active compounds from garlic (Allium sativum) as inhibitors of the Dihydrofolate Reductase (DHFR) enzyme in Mycobacterium tuberculosis using an in silico approach. A total of 103 compounds were analyzed through virtual screening, molecular docking, molecular dynamics simulations, and ADMET prediction. The results showed that ergosterol exhibited the most favorable binding affinity (-10.31 kcal/mol) and interacted with key residues within the DHFR binding pocket. Furthermore, the ergosterol–DHFR complex demonstrated the highest stability throughout the 100 ns molecular dynamics simulation. Ergosterol also exhibited high intestinal absorption and was predicted to be non-mutagenic based on the AMES test. These findings suggest that ergosterol has promising potential as a DHFR inhibitor candidate against M. tuberculosis. Keywords : Mycobacterium tuberculosis; Dihydrofolate Reductase; Allium sativum, Molecular Dynamics.

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