Inhibition Docking Simulation of Zerumbone, Gingerglycolipid B, and Curzerenone Compound of Zingiber zerumbet from Timor Island Against MurA Enzyme
Journal Title: Journal of Applied Chemical Science - Year 2016, Vol 3, Issue 1
Abstract
Zingiber zerumbet is a medicinal plant which is traditionally used to treat ulcerative lesions. In this research, it has been done an in vitro study of its antibacterial activity test from crude ethyl acetate, ethanol, and aqueous extracts. The result of LC-MS analysis showed that the most active antibacterial compounds in the ethyl acetate, ethanol, and aqueous extract were zerumbone, gingerglycolipid B, and curzerenone. Further molecular docking simulation was performed using Autodock Vina to filter based on the value of affinity zerumbone, gingerglycolipid B, and curzerenone in the active site of MurA enzymes (ΔGbinding). The result indicated that the affinity energy (ΔGbinding) molecular docking of the natural ligand (substrat), drug ligand (fosfomycin), zerumbone ligand, gingerglycolipid B ligand, and the curzerenone ligand against the MurA enzyme were respectively -10.1, -4.7, -8.3, -8,4 and -7.4 kcal mol-1. Further docking simulations indicated that there was a competitive reaction mechanism between zerumbone (test ligand) with an uridine-diphosphate-N-asetylglucosamine substrate in the enzyme as a test ligand to occupy the same spot as the substrate therefore inhibiting the formation of peptidoglycan, a major constituent of bacterial cell wall. Analysis of ΔGbinding value and the result of docking simulations interaction finally indicated that the zerumbone ligand had the highest potential to replace fosfomycin drug in inhibiting the synthesis of bacterial peptidoglycan.
Authors and Affiliations
Origenes Boy Kapitan, Laksmi Ambarsari, Syamsul Falah
Keywords
Related Articles
- EP ID EP193907
- DOI 10.22341/jacs.on.00301p279
- Views 120
- Downloads 0
The Radioisotope Strengths of the Mineral Deposits in Lands of the West Timor Island-Indonesia
The objective of this work was to investigate the radioisotope distribution and centered accumulation in mineral deposits in lands of West Timor Island. The procedures consisted of observation and identification of the p...
Inhibition Docking Simulation of Zerumbone, Gingerglycolipid B, and Curzerenone Compound of Zingiber zerumbet from Timor Island Against MurA Enzyme
Zingiber zerumbet is a medicinal plant which is traditionally used to treat ulcerative lesions. In this research, it has been done an in vitro study of its antibacterial activity test from crude ethyl acetate, ethanol, a...
Evaluate the Efficiencies of Reduction Techniques on Biological Oxygen Demand and Total Suspended Solid of Domestic Waste by Comparative Performance Index Method
Population growth and limitations of domestic wastewater treatment plant cause pollution of surface water, especially river water. Application of constructed wetlands, biofilter, wastewater garden, and activated sludge t...
Roles of Hydroxyl Ions in Water-Based Solvents to Isolate Antioxidant Constituents of Natural Products
Roles of hydroxyl ions in water-based solvents to isolate antioxidant constituents of natural products were studied in present research. Sarang semut (Myrmecodia pendens) tuber as the model material of the study was cons...
Anticancer Triterpene from the Marine Red Algae Chondria armata
A triterpene, Intiricatetraol (1) was isolated from the marine red alga Chondria armata collected at Orpheus Island. The structures of the compounds 1 were established by extensive spectral data analysis including 2D NMR...