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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Molecular Docking and Quantum Studies of Lawsone Dimers Derivatives: New Investigation of Antioxidant Behavior and Antifungal Activity

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Author(s):
de Oliveira, Aldo S. [1, 2] ; Palomino-Salcedo, David L. [2] ; Zapp, Eduardo [1] ; Brondani, Daniela [1] ; Hoppe, Thaynara D. [1] ; Brondani, Patricia B. [1] ; Meier, Lidiane [1] ; Johann, Susana [3] ; Ferreira, Leonardo L. G. [2] ; Andricopulo, Adriano D. [2]
Total Authors: 10
Affiliation:
[1] Fed Univ Santa Catarina UFSC, Dept Exact Sci & Educ, Blumenau, SC - Brazil
[2] Univ Sao Paulo, Ctr Res & Innovat Biodivers & Drug Discovery, Inst Phys Sao Carlos, Lab Med & Computat Chem, Sao Carlos, SP - Brazil
[3] Univ Fed Minas Gerais, Dept Microbiol, Belo Horizonte, MG - Brazil
Total Affiliations: 3
Document type: Journal article
Source: CURRENT TOPICS IN MEDICINAL CHEMISTRY; v. 20, n. 3, p. 182-191, 2020.
Web of Science Citations: 1
Abstract

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: 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: 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 structure-activity 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 mu g/mL) and the highest antioxidant potential. Conclusion: A combination of molecular modeling data and in vitro assays can help to find new solutions to this major public health problem. (AU)

FAPESP's process: 13/07600-3 - CIBFar - Center for Innovation in Biodiversity and Drug Discovery
Grantee:Glaucius Oliva
Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC