STUDI IN SILICO SENYAWA BIOAKTIF DALAM BAWANG PUTIH (Allium Sativum L.) SEBAGAI INHIBITOR HMG-COA REDUKTASE
DOI:
https://doi.org/10.36423/pharmacoscript.v9i1.2334Keywords:
Allium sativum L., Antihiperlipidemia, HMG-CoA Reduktase, Penambatan Molekular, In SilicoAbstract
Bawang putih (Allium sativum L.) diketahui memiliki aktivitas sebagai inhibitor enzim HMG-CoA reduktase sehingga berpotensi sebagai agen terapeutik alternatif dalam penanganan hiperkolesterolemia. Meskipun statin efektif sebagai terapi lini pertama, penggunaannya dalam jangka panjang dapat menimbulkan efek samping, seperti hepatotoksisitas dan resistensi insulin. Bawang putih diketahui bisa meminimalkan efek samping sehingga dapat dipertimbangkan sebagai terapi adjuvan untuk mendukung keamanan penggunaan statin. Studi ini mengevaluasi potensi 13 senyawa bioaktif bawang putih sebagai kandidat inhibitor HMG-CoA reduktase melalui pendekatan in silico. Molecular docking menggunakan AutoDock 4.2.6, serta visualisasi interaksi ligan–reseptor dilakukan dengan BIOVIA Discovery Studio. Uji kelayakan farmakokinetik dilakukan melalui prediksi Lipinski’s Rule of Five, analisis ADME-Tox, dan skrining farmakofor. Hasil menunjukkan sebagian besar senyawa memenuhi kriteria Lipinski, memiliki absorbsi tinggi (70–100%) serta toksisitas rendah dengan E/Z-ajoen menunjukkan profil paling aman. S-alil-L-sistein sulfoksida memiliki fitscore tertinggi (35.58) dengan fitur hidrofobik aromatik, donor, dan akseptor ikatan hidrogen. Didapatkan bahwa dialil disulfida dan S-alil-L-sistein sulfoksida memenuhi kriteria farmakokinetik, memiliki energi ikatan cukup rendah yaitu -2.49 kkal/mol dan -3.5 kkal/mol, keduanya tetap potensial karena memiliki profil toksisitas rendah, kecocokan farmakofor yang baik, serta menunjukkan interaksi residu penting, di mana memiliki ikatan hidrogen pada asam amino SER565 serta ikatan pi-alkil pada asam amino LEU562, LEU853, HIS752, dan ALA856 yang cukup sebanding dengan simvastatin dan ligan alami. Studi ini mengindikasikan potensi keduanya sebagai kandidat agen antihiperlipidemia alami.
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