Molecular Docking Senyawa Ekstrak Etanol Daun Kenikir (Cosmos caudatus) Sebagai Inhibitor Il-6 Dalam Respon Inflamasi
| Main Authors: | Azzahra, Ratu Wifaira, Murdaya, Niky, Al Shofwan, Adnan Aly, Ramadan, Erlangga, Utami, Savira Dwi |
|---|---|
| Format: | Article info application/pdf eJournal |
| Bahasa: | eng |
| Terbitan: |
Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University
, 2021
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| Online Access: |
https://ojs.unud.ac.id/index.php/jfu/article/view/73609 https://ojs.unud.ac.id/index.php/jfu/article/view/73609/42172 |
Daftar Isi:
- Inflammation is the body's natural reaction to protect itself from pathogens that cause disease. Interleukin-6 (IL-6) acts as a pro-inflammatory and anti-inflammatory cytokine released by T cells and macrophages to stimulate an immune response when an infection occurs. In this study, an in silico study of the ethanolic extract of kenikir (Cosmos caudatus) leaves as an anti-inflammatory based on its affinity for Interleukin-6 (IL-6) was carried out using the in silico molecular docking method. This research includes simulations of molecular docking of the ethanol extract of kenikir leaves against the IL-6 receptor (PDB ID: 1ALU) and prediction of pharmacokinetic profiles and toxicity using the Pre-ADMET server. The results showed that four potential compounds were obtained, namely C1 (Kaempferol), C2 (1-Caffeoylquinic acid, C3 (Procyanidin B1), dan C5 (Quercetin-3-O-pentoside). The four compounds have better ?G and Ki values ??compared to natural ligands. ?G value; Ki test compounds, namely (-5.29 Kcal / mol; 133.31 uM), (-6.02 Kcal / mol; 38.44 uM), (-5.38 Kcal / mol; 114, 24 uM), and (-5.46 Kcal / mol; 99.50 uM). PreADMET results of the four compounds have good adsorption power so that they can be considered in the preparation of oral route preparations. The results of the Ames test showed that C1 and C2 were mutagenic, while C3 and C4 were non-mutagenic.
- Inflamasi merupakan reaksi alami tubuh untuk melindungi diri dari patogen menyebab penyakit. Interleukin-6 (IL-6) berperan sebagai sitokin pro-inflamasi dan antiinflamasi yang dikeluarkan oleh sel T dan makrofag untuk merangsang respon imun saat terjadi infeksi. Pada penelitian ini, dilakukan studi in silico ekstrak etanol daun kenikir (Cosmos caudatus) sebagai anti-inflamasi yang didasarkan pada afinitas terhadap Interleukin-6 (IL-6) dengan menggunakan metode molecular docking secara in silico. Penelitian ini meliputi simulasi penambatan molekuler kandungan senyawa ekstrak etanol daun kenikir terhadap reseptor IL-6 (PDB ID : 1ALU) dan prediksi profil farmakokinetik dan toksisitas menggunakan server Pre-ADMET. Hasil penelitian menunjukkan bahwa diperoleh empat senyawa potensial, yaitu C1 (Kaempferol), C2 (1-Caffeoylquinic acid, C3 (Procyanidin B1), dan C5 (Quercetin-3-O-pentoside).Keempat senyawa tersebut memiliki nilai ?G dan Ki yang lebih baik dibandingkan dengan ligan alami. Nilai ?G; Ki senyawa uji tersebut, yaitu berturut-turut (-5,29 Kkal/mol; 133,31 uM), (-6,02 Kkal/mol; 38,44 uM), (-5,38 Kkal/mol; 114,24 uM), dan (-5,46 Kkal/mol; 99,50 uM). Hasil PreADMET keempat senyawa tersebut memiliki daya adsorpsi yang baik sehingga dapat dipertimbangkan dalam pembuatan sediaan rute oral. Hasil ames test menunjukkan bahwa C1 dan C2 bersifat mutagenik, sedangkan C3 dan C4 non mutagenik.