Molecular Docking Evaluation of Syzygium aromaticum Isolated Compounds Against Exo-β-(1,3)-glucanases of Candida albicans
Mohammed H. F. Shalayel
Department of Pharmacy Practice, College of Pharmacy, University of Hafr Al-Batin, Hafr Al-Batin, Saudi Arabia.
Ghassab M. Al-Mazaideh *
Department of Pharmaceutical Chemistry, College of Pharmacy, University of Hafr Al-Batin, Hafr Al-Batin, Saudi Arabia.
Farhan Khashim Al Swailmi
Department of Pharmacy Practice, College of Pharmacy, University of Hafr Al-Batin, Hafr Al-Batin, Saudi Arabia.
Saleem Aladaileh
Department of Pharmacy Practice, College of Pharmacy, University of Hafr Al-Batin, Hafr Al-Batin, Saudi Arabia.
Saada Nour
University of Bahri, College of Medicine, Sudan.
Akef T. Afaneh
Department of Chemistry, Faculty of Science, Al-Balqa Applied University, P. O. Box 19117, Postal code 19117, Al-Salt, Jordan.
Ali Marashdeh
Department of Chemistry, Faculty of Science, Al-Balqa Applied University, P. O. Box 19117, Postal code 19117, Al-Salt, Jordan.
*Author to whom correspondence should be addressed.
Abstract
Seventeen compounds from Syzygium aromaticum are selected for exo-β-(1,3)-glucanases inhibitory activity by using molecular docking study. The compounds are uploaded from the PubChem database and molecular docking with AutoDock 1.5.6 tools is carried out. The molecular docking scores indicate that stigmasterol and campesterol are of the highest potentials, and approximately have similar binding affinities with Candida albicans' active site (3N9K, 3O6A). The hydroxyl moiety has played an important role in the antifungal potentiality of all studied compounds.
Keywords: Candida albicans, syzygium aromaticum, exo-β-(1,3)-glucanases, stigmasterol, campesterol.