Penapisan Inhibitor Potensial Target Protein Selubung Virus Chikungunya dari Ligan Herbal Indonesia secara In Silico.

Abstract

Chikungunya adalah penyakit menular yang disebabkan oleh virus chikungunya (CHIKV) melalui vektor nyamuk dan mulai meluas sejak adanya perubahan iklim selama satu dekade terakhir. Penyakit ini tidak menyebabkan kematian, tapi dapat bersifat kronis. Hingga saat ini, belum tersedia obat yang dapat menghambat CHIKV secara spesifik. Penelitian ini bertujuan menapiskan kandidat obat dari ligan herbal tanaman Indonesia yang berpotensi menghambat protein selubung CHIKV. Penapisan dilakukan secara virtual menggunakan AutoDock Vina. Dari hasil penapisan 5588 senyawa herbal dipilih lima ligan dengan energi afinitas ikatan paling tinggi adalah (E,Z)-Terrestribisamide (-8,0 kcal/mol), grevirobstol A (-8,0 kcal/mol), dehydropipernonaline (-7,9 kcal/mol), 7,8-Dihydroxy-4'-methoxyisoflavone (-7,8 kcal/mol), dan gingerenone A (-7,8 kcal/mol). Nilai energi afinitas tersebut lebih tinggi dibandingkan ligan pembanding, 1-[(1-Benzylpiperidin-4-yl)amino]-3-phenoxypropan-2-ol (-6,6 kcal/mol) yang telah teruji menghambat proliferasi CHIKV.

Chikungunya is an infectious disease caused by the chikungunya virus (CHIKV) transmitted by mosquitoes, and began to expand since climate change over the past decade. The disease doesn’t cause death, but can be chronic. Thus far, there are no available drugs that can specifically inhibit CHIKV. This study was aimed to screen drug ligand candidates from Indonesian herbs that can potentially inhibit CHIKV envelope protein. The virtual screening approach was done using AutoDock Vina. From the screening of 5588 compounds, five best compounds with highest binding affinity energy are selected, namely (E,Z)- terrestribisamide (-8,0 kcal/mol), grevirobstol A (-8,0 kcal/mol), dehydropipernonaline (-7,9 kcal/mol), 7,8-Dihydroxy-4'-methoxyisoflavone (-7,8 kcal/mol), and gingerenone A (-7,8 kcal/mol). The binding affinity energy of selected ligands are higher than the comparative ligand, 1-[(1-Benzylpiperidin-4- yl)amino]-3-phenoxypropan-2-ol (-6,6 kcal/mol), which has demonstrated inhibition activity against CHIKV proliferation.