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Exploring Molecular Docking Studies of Alanine Racemase Inhibitors from Elettaria cardamomum

[ Vol. 15 , Issue. 2 ]

Author(s):

Rosy Kumari, Ratish Chandra Mishra, Shivani Yadav and Jaya Parkash Yadav*   Pages 91 - 102 ( 12 )

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 to its crucial role in cell wall synthesis.

Methods: GC-MS analysis of Cardamom extract was performed 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, and 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, and 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 agents against E. faecalis infections.

Keywords:

Alanine racemase, druglikeliness, E. faecalis, molecular docking, phytoligands, ricinoleic acid.

Affiliation:

Department of Genetics, Maharshi Dayanand University, Rohtak-124001, Haryana, Department of Genetics, Maharshi Dayanand University, Rohtak-124001, Haryana, Department of Computer Science and Application, Maharshi Dayanand University, Rohtak-124001, Haryana, Department of Genetics, Maharshi Dayanand University, Rohtak-124001, Haryana

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