Molecular Docking and Quantum Studies of Lawsone Dimers Derivatives: New Investigation of Antioxidant Behavior and Antifungal Activity.
Antifungal Agents
/ chemical synthesis
Antioxidants
/ chemical synthesis
Candida albicans
/ drug effects
DNA Repair
Dimerization
Dose-Response Relationship, Drug
Microbial Sensitivity Tests
Molecular Docking Simulation
Molecular Structure
Naphthoquinones
/ chemical synthesis
Quantum Theory
Reactive Oxygen Species
/ antagonists & inhibitors
Structure-Activity Relationship
Antifungals
Antioxidant
C. albicans
Lawsone
Molecular docking
Naphthoquinones.
Journal
Current topics in medicinal chemistry
ISSN: 1873-4294
Titre abrégé: Curr Top Med Chem
Pays: United Arab Emirates
ID NLM: 101119673
Informations de publication
Date de publication:
2020
2020
Historique:
received:
08
09
2019
revised:
07
11
2019
accepted:
02
12
2019
pubmed:
24
12
2019
medline:
27
11
2020
entrez:
24
12
2019
Statut:
ppublish
Résumé
In general, fungal species are characterized by their opportunistic character and can trigger various infections in immunocompromised hosts. The emergence of infections associated with high mortality rates is due to the resistance mechanisms that these species develop. This phenomenon of resistance denotes the need for the development of new and effective therapeutic approaches. In this paper, we report the investigation of the antioxidant and antifungal behavior of dimeric naphthoquinones derived from lawsone whose antimicrobial and antioxidant potential has been reported in the literature. Seven fungal strains were tested, and the antioxidant potential was tested using the combination of the methodologies: reducing power, total antioxidant capacity and cyclic voltammetry. Molecular docking studies (PDB ID 5V5Z and 1EA1) were conducted which allowed the derivation of structureactivity relationships (SAR). Compound 1-i, derived from 3-methylfuran-2-carbaldehyde showed the highest antifungal potential with an emphasis on the inhibition of Candida albicans species (MIC = 0.5 µg/mL) and the highest antioxidant potential. A combination of molecular modeling data and in vitro assays can help to find new solutions to this major public health problem.
Sections du résumé
BACKGROUND
BACKGROUND
In general, fungal species are characterized by their opportunistic character and can trigger various infections in immunocompromised hosts. The emergence of infections associated with high mortality rates is due to the resistance mechanisms that these species develop.
METHODS
METHODS
This phenomenon of resistance denotes the need for the development of new and effective therapeutic approaches. In this paper, we report the investigation of the antioxidant and antifungal behavior of dimeric naphthoquinones derived from lawsone whose antimicrobial and antioxidant potential has been reported in the literature.
RESULTS
RESULTS
Seven fungal strains were tested, and the antioxidant potential was tested using the combination of the methodologies: reducing power, total antioxidant capacity and cyclic voltammetry. Molecular docking studies (PDB ID 5V5Z and 1EA1) were conducted which allowed the derivation of structureactivity relationships (SAR). Compound 1-i, derived from 3-methylfuran-2-carbaldehyde showed the highest antifungal potential with an emphasis on the inhibition of Candida albicans species (MIC = 0.5 µg/mL) and the highest antioxidant potential.
CONCLUSION
CONCLUSIONS
A combination of molecular modeling data and in vitro assays can help to find new solutions to this major public health problem.
Identifiants
pubmed: 31868147
pii: CTMC-EPUB-103133
doi: 10.2174/1568026620666191223092723
doi:
Substances chimiques
Antifungal Agents
0
Antioxidants
0
Naphthoquinones
0
Reactive Oxygen Species
0
lawsone
TLH4A6LV1W
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
182-191Informations de copyright
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