IN SILICO STUDY : ACE INHIBITORY ACTIVITY AS A MARINE ANIMAL FATTY ACID ANTIHYPERTENSIVE CANDIDATE
Biota laut memiliki banyak potensi untuk dikembangkan terutama dalam bidang medis, salah satunya yaitu kerang. Kandungan utamanya adalah 7 jenis asam lemak dimana asam lemak memiliki potensi sebagai agen antihipertensi. Penelitian ini bertujuan untuk mengetahui potensi asam lemak utamanya pada biota laut sebagai agen antihipertensi melalui pendekatan in silico menggunakan molecular docking. Penelitian ini menggunakan reseptor Angiotensin Converting Enzyme (ACE) sebagai protein target dan ligan asam lemak (myristic acid, pentadecanoic acid, eicosapentaenoic acid, linoleic acid, vaccenic acid, 11-eicosenoic acid, palmitic acid) serta obat kontrol captopril sebagai pembanding. Tahapan awal penelitian adalah prepatasi protein dan ligan, dilanjutkan molecular docking dan visualisasi. Senyawa potensial kemudian dianalisis druglikeness Lipinski dan PASSOnline. Hasil penelitian menunjukkan bahwa eicosapentaenoic acid dan linoleic acid memiliki potensi sebagai inhibitor ACE dengan nilai binding affinity yang lebih rendah dibandingkan obat kontrol yaitu -6,6 dan -6,0. Prediksi PASSOnline menunjukkan bahwa keduanya memiliki kemungkinan besar menjadi agen vasodilator. Kedua asam lemak ini berpotensi sebagai obat antihipertensi. Diperlukan penelitian lebih lanjut melalui pengujian in vitro dan in vivo untuk memanfaatkan biota laut dalam dunia medis.
Kata kunci: in silico, asam lemak, hipertensi, agen vasodilator, antihipertensi
Marine life has much potential for development, especially in the medical field, one of them is shellfish. Its main content are 7 types fatty acids, where fatty acids have potential as antihypertensive agents. This research aims to determine the potential of the primary fatty acids in marine biota as antihypertensive agents through an in-silico approach using molecular docking. This study uses the Angiotensin Converting Enzyme (ACE) receptor as the target protein and fatty acid ligands (myristic acid, pentadecanoic acid, eicosapentaenoic acid, linoleic acid, vaccenic acid, 11-eicosenoic acid, palmitic acid), and the control drug captopril for comparison. The initial stages of the research include protein and ligand preparation, followed by molecular docking and visualization. Potential compounds were then analyzed with Lipinski drug-likeness and PASSOnline. The research results show that eicosapentaenoic acid and linoleic acid have the potential as ACE inhibitors with binding affinity values that are lower than the drug control, namely -6.6 and -6.0. PASSOnline predictions indicate that both had a high probability of being vasodilator agents. Therefore, these two fatty acids had the potential as antihypertensive agents. Further research is needed through in vitro and in vivo testing to utilize marine biota in the medical world.
Keywords: in silico, fatty acid, hypertension, vasodilator agent, antihypertension