Open AccessMolecular Docking Evaluation of Syzygium aromaticum Isolated Compounds Against Exo-β-(1,3)-glucanases of Candida albicans
Author(s) -
Mohammed Hf Shalayel,
Ghassab M. Al-Mazaideh,
Farhan Khashim Al Swailmi,
Saleem Aladaileh,
Saada Nour,
Akef T. Afaneh,
Ali Marashdeh
Publication year - 2021
Publication title -
journal of pharmaceutical research international
Language(s) - English
Resource type - Journals
ISSN - 2456-9119
DOI - 10.9734/jpri/2020/v32i4631100
Subject(s) - autodock , docking (animal) , candida albicans , chemistry , moiety , stereochemistry , lupeol , corpus albicans , biochemistry , biology , microbiology and biotechnology , in silico , medicine , nursing , gene
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.