year 23, Issue 91 (8-2024)
J. Med. Plants 2024, 23(91): 64-74 |
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Asadzadeh A, Ghorbani N, Dastan K. Antifungal potential of the main compounds of Cuminum cyminum L. in targeting secreted aspartyl proteinase of Candida albicans compared to fluconazole. J. Med. Plants 2024; 23 (91) :64-74
URL: http://jmp.ir/article-1-3682-en.html
URL: http://jmp.ir/article-1-3682-en.html
1- Department of Biology, Faculty of Science, Nour Danesh Institute of Higher Education, Meymeh, Isfahan, Iran , az.asadzadeh@nourdanesh.ac.ir
2- Department of Microbiology, Faculty of Basic Sciences, Lahijan Branch, Islamic Azad University, Lahijan, Iran
2- Department of Microbiology, Faculty of Basic Sciences, Lahijan Branch, Islamic Azad University, Lahijan, Iran
Abstract: (541 Views)
Background: Candida albicans is naturally present in the normal human flora. This microorganism changes into an opportunistic fungus due to imbalances in microbiome composition, especially in an impaired immune system condition. The few available antifungal classes, severe toxicity, side effects, high cost, and the emergence of drug resistance are some of the limitations that physicians have in prescribing antifungal drugs. Objective: The current research aims to study the antifungal potential of the main compounds of Cuminum cyminum L. in inhibiting secreted aspartyl proteinase of C. albicans compared to fluconazole. Methods: In silico techniques were employed in this study. The main biochemicals of C. cyminum were obtained and optimized. 2D and 3D structures of chemical compounds were retrieved from the ChemSpider database and HyperChem software respectively. Auto Dock Vina and Discovery Studio 2024 Client were done to detect the potent inhibitor against the enzyme's active site. Finally, the physicochemical and toxicity properties of inhibitors were obtained. Results: The results of Auto Dock Vina indicated that Apigenin-7-O- glucoside has 80 percent similarity with fluconazole in the potential inhibition and exhibited a high free binding energy (ΔGbind: -10.48 kcal/mol). 13 amino acid residues involved in the interaction between best ligand and receptor that are Thr221, Asp32, Asp218, Asp86, Gly34, Ile123, Tyr84, Gly85, Ile30, Ser35, Ala119, Ile216, and Lys193. Conclusion: The present study affirmed that Apigenin-7-O- glucoside in C. cyminum could be a promising inhibitor against secreted aspartyl proteinase. However, there is still a need for clinical future investigations to support these findings.
Keywords: Candida albicans, Cuminum cyminum L., Molecular Docking Simulation, Toxicity, Secreted aspartyl proteinase
Type of Study: Research |
Subject:
Medicinal Plants
Received: 2024/06/9 | Accepted: 2024/11/12 | Published: 2024/12/30
Received: 2024/06/9 | Accepted: 2024/11/12 | Published: 2024/12/30
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