Inhibisi 5-LOX, IL-1ß dan ERK-2 oleh AKBA, EGCG dan Bromelain melalui Penambatan Molekuler

Abstract

Potensi inhibisi senyawa alami acetyl-11-keto-ß-boswellic acid (AKBA), epigalokatekin galat (EGCG), dan Bromelain terhadap enzim pro-inflamasi 5- Lipoksigenase (5-LOX), Interleukin-1 beta (IL-1ß), dan Extracellular signal- Regulated Kinase-2 (ERK-2) telah dianalisis melalui penambatan molekuler. Penelitian ini bertujuan untuk mengevaluasi interaksi molekuler antara senyawa tersebut dengan target reseptor inflamasi serta menilai potensi penghambatan dan aplikasinya sebagai agen anti-inflamasi. Validasi interaksi dilakukan melalui perangkat lunak YASARA dan prediksi toksisitas serta bioavailabilitas dilakukan secara in silico. Hasil penelitian menunjukkan bahwa AKBA paling potensial menjadi inhibitor alternatif 5-LOX yang berikatan dengan residu penting sisi aktif PHE 359 HIS 432 ARG 596 TRP 599. Simpulan dari penelitian ini adalah AKBA, EGCG dan bromelain setelah dianalisis secara in silico berpotensi menjadi inhibitor 5-LOX, IL-1ß dan ERK-2.

The inhibitory potential of natural compounds Acetyl-11-keto-ß-boswellic acid (AKBA), Epigallocatechin gallate (EGCG), and Bromelain against proinflammatory enzymes 5-Lipoxygenase (5-LOX), Interleukin-1-beta (IL-1ß), and Extracellular signal-Regulated Kinase-2 (ERK-2) has been analyzed through molecular docking. This study aims to evaluate the molecular interactions between these compounds and their inflammatory enzyme targets as well as assess their inhibitory potential and application as anti-inflammatory agents. Interaction validation was performed through YASARA software and toxicity and bioavailability predictions were done in silico. The results of the research show that AKBA has the most potential to be an alternative inhibitor of 5-LOX which binds to the important active site residue PHE 359 HIS 432 ARG 596 TRP 599. The conclusion of this research is that AKBA, EGCG and bromelain after being analyzed in silico have the potential to become inhibitors of 5-LOX, IL-1ß and ERK-2.