In silico assessments of bioactive compounds from Dayak onion (Eleutherine bulbosa) as antibacterial agents targeting UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA)

Abstract

Antibiotic resistance is a formidable global health challenge, a concern that also occurs in Indonesia. Dayak onion (Eleutherine bulbosa), a traditional medicinal plant, holds promising potential as a natural remedy. This study focused on in silico assessment on the antibacterial potential of Dayak onion metabolites as future antibiotics. MurA protein (PDB ID: 1UAE) was selected as the target protein. Eleuthoside C displayed the most favorable binding with a remarkably low ΔG value of -10.5 kcal/mol, denoting robust stability, followed by Eleutherinoside A (-10.1 kcal/mol) and 2,5-dimethyl-10-hydroxynaphtopyrone 8-O-β-glucopyranoside (-10.0 kcal/mol). In contrast, the standard drug fosfomycin showed a lower binding affinity (-4.6 kcal/mol). Eleuthoside C demonstrated 100% of binding site similarity (%BSS), closely followed by Eleuthoside B (91.30%), Eleutherinoside A (78.26%) and Eleutherinoside B (78.26%), with the main target to Cys115. The druglikeness criteria was only fulfilled by Eleutherinoside A, yet being proposed as the alternative lead compound for antibiotic treatment of pathogenic bacteria.