Penambatan Molekuler Senyawa Aktif Kunyit (Curcuma longa) terhadap Enzim RdRp Virus PMK secara In Silico

Abstract

Penyakit mulut dan kuku disebabkan oleh foot and mouth disease virus/FMDV, yaitu genus aphthovirus dari famili Picornaviridae. Replikasi genomnya sangat bergantung pada enzim RNA-dependent RNA-polymerase (RdRp). Penelitian ini bertujuan mencari senyawa aktif tanaman kunyit yang dapat menghambat aktivitas RdRp virus FMDV melalui penambatan molekuler secara in-silico. Bioavalibilitas ligan diprediksi berdasarkan karakteristik molekuler sesuai aturan Lipinski. Prediksi toksisitas ligan dilakukan menggunakan admetSAR. Reseptor diperoleh dari basis data PDB dengan ID 2E9R. Ligan uji berasal dari senyawa aktif rimpang kunyit. Ligan pembanding yang digunakan adalah ribavirin. Hasil screening menunjukkan senyawa utama golongan kurkuminoid memiliki energi bebas Gibbs (ΔG) yang rendah, yaitu siklokurkumin (-8.041 kkal/mol), kurkumin (-7.754 kkal/mol), demetoksikurkumin (-7.696 kkal/mol), dan bisdemetoksikurkumin (-7.506 kkal/mol). Simpulan penelitian ini adalah senyawa aktif kunyit memiliki potensi dalam menghambat aktivitas RdRp dari virus PMK.

Foot and mouth disease is caused by foot and mouth disease virus/FMDV, an aphthovirus genus of the Picornaviridae family. Replication of its genome is highly dependent on RNA-dependent RNA-polymerase (RdRp). This study aims to find the active compound of the turmeric plant that can inhibit the RdRp activity of the FMDV virus through in-silico molecular docking. Ligand bioavailability was predicted based on molecular characteristics according to Lipinski's rule. Prediction of ligand toxicity was carried out using admetSAR. The receptor was obtained from the PDB database with ID 2E9R. The test ligands were derived from the active compound of turmeric rhizome. The comparative ligand used was ribavirin. The screening results showed that the main compounds from the Kurkuminoid group had low Gibbs free energy (ΔG), namely cyclocurcumin (-8.041 kcal/mol), curcumin (-7.754 kcal/mol), demethoxycurcumin (-7.696 kcal/mol), and bisdemethoxycurcumin (-7.506). kcal/mol). The conclusion of this study is that the turmeric’s active compound has potential to inhibit RdRp activity of FMD virus.