Exploring Molecular Docking Studies of Alanine Racemase Inhibitors from Elettaria cardamomum

(E-pub Ahead of Print)

Author(s): Rosy Kumari, Ratish Chandra Mishra, Shivani Yadav, Jaya Parkash Yadav*.

Journal Name: Current Enzyme Inhibition

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Abstract:

Background: Enterococcus faecalis has attracted much attention in recent times due to its increased virulence in hospital acquired infections. Cardamom which is an exotic spice in food items can be proposed for its antimicrobial potential. In the present study, alanine racemase (AlaR) of the bacteria was considered as inhibitors target due its crucial role in cell wall synthesis.

Methods: GC-MS analysis of Cardamom extract was done and the identified phytochemicals were docked against AlaR using AutoDock 4.0. Top score ligands were further subjected to Absorption, Distribution, Metabolism, Excretion (ADME) analysis.

Results & Conclusion: Molecular docking studies reveal that among 85 phytoligands ricinoleic acid, bombykol, 1,8- cineole, heptanoic acid, linalool showed significant interaction to the enzyme with an energy of (-7.81, -7.57, -7.03, -7.02 and -7 kcal/mol) respectively as compared to its substrate (ΔG Alanine: -5.03 kcal/mol). Among all the five lead compounds, 1,8- cineole, heptanoic acid, linalool exhibited high bioactivity score on druglikeliness. This enabled us to conclude that the compounds 1,8- cineole, heptanoic acid and linalool would be useful antibacterial agent against E. faecalis infections.

Keywords: E. faecalis, Alanine racemase, Phytoligands, Molecular docking, Druglikeliness

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Article Details

(E-pub Ahead of Print)
DOI: 10.2174/1573408015666190619120643