1. Molecular docking study of Thymus vulgaris phytochemical against Candida albicans secreted aspartyl protease 5
- Author
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Amir Abbas Barzegari, Milad Zare, Sepideh Parvizpour, and Jafar Razmara
- Subjects
thymus plant ,candida albicans ,secreted aspartyl protease ,molecular docking ,Medicine (General) ,R5-920 - Abstract
Background& aim: Despite being considered a common yeast among humans, Candida albicans can become an invasive agent under certain conditions and cause various types of acute or chronic infections. The use of existing antifungal drugs is limited due to their side effects and the resistance of this yeast to them. Previous in vitro studies have demonstrated that thyme plant possesses antifungal properties and its metabolites have the ability to kill the candida strains resistant to azole antifungal drugs. Secreted aspartate protease 5 (SAP5) plays a crucial role in the pathogenicity of this yeast. The aim of this study was to screen the compounds of thyme plant using molecular docking to identify compounds from this plant that are likely to have the most inhibitory effect on this enzyme. Methods: The active ingredients of thyme plant were obtained from the LOTUS and NPASS databases. The structure of the SAP5 protein was retrieved from the RCSB PDB database. Molecular docking analysis was performed using PyRx software, and the results were visualized using BIOVIA Discovery Studio. Results: The binding energy of thyme plant compounds to the active site of the SAP5 enzyme ranged from -9.9 to -3.4 kcal/mol. The highest binding affinity was observed for three compounds: Eriodictin, (-)-Taxifolin, and Ellagic Acid. Conclusion: The compounds Eriodictin, and Ellagic Acid from thyme plant are likely to inhibit this enzyme by binding to the active site of the SAP5 enzyme and thereby inhibiting the pathogenicity of this fungus.
- Published
- 2024