Ayine-Tora, DM, Kingsford-Adaboh, R, Asomaning, WA, Harrison, JJEK, Mills-Robertson, FC, Bukari, Y, Sakyi, PO, Kaminta, S and Reynisson, J ORCID: https://orcid.org/0000-0003-4174-9512 (2016) Coumarin Antifungal Lead Compounds from Millettia thonningii and Their Predicted Mechanism of Action. Molecules, 21 (10).

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Abstract

Fungal pathogens continue to pose challenges to humans and plants despite efforts to control them. Two coumarins, robustic acid and thonningine-C isolated from Millettia thonningii, show promising activity against the fungus Candida albicans with minimum fungicidal concentration of 1.0 and 0.5 mg/mL, respectively. Molecular modelling against the putative bio-molecular target, lanosterol 14α-demethylase (CYP51), revealed a plausible binding mode for the active compounds, in which the hydroxyl group binds with a methionine backbone carboxylic group blocking access to the iron catalytic site. This binding disrupts the synthesis of several important sterols for the survival of fungi.

Item Type: Article
Additional Information: This is the final published version of the article (version of record). It first appeared online via MDPI at http://doi.org/10.3390/molecules21101369 - please refer to any applicable terms of use of the publisher.
Uncontrolled Keywords: CYP51, Candida albicans, Sclorotium, isoflavone, molecular modelling, natural products, Antifungal Agents, Catalytic Domain, Coumarins, Fungal Proteins, Isoflavones, Microbial Sensitivity Tests, Millettia, Models, Molecular, Molecular Docking Simulation, Molecular Structure, Protein Binding, Sterol 14-Demethylase, Structure-Activity Relationship
Divisions: Faculty of Medicine and Health Sciences > School of Pharmacy
Related URLs:
Depositing User: Symplectic
Date Deposited: 08 Jul 2019 10:17
Last Modified: 08 Jul 2019 10:25
URI: http://eprints.keele.ac.uk/id/eprint/6561

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