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Molecules 2017, 22(6), 869;

In Silico Study and Bioprospection of the Antibacterial and Antioxidant Effects of Flavone and Its Hydroxylated Derivatives

Postgraduate Program in Natural Products and Synthetic Bioactive, Federal University of Paraiba, João Pessoa 58033-455, Paraíba, Brazil
Department of Pharmacy, Center Biological Sciences and Health, State University of Paraiba, Campina Grande 58429-600, Paraíba, Brazil
Academic Biological Science Unit, Health Center and Rural Technology, Federal University of Campina Grande, Patos 58708-110, Paraíba, Brazil
Department of Pharmaceutical Sciences, Health Sciences Center, Federal University of Paraiba, João Pessoa 58059-900, Paraíba, Brazil
Department of Molecular Biology, Center of Exact Sciences and Nature, Federal University of Paraíba, João Pessoa 58051-090, Paraíba, Brazil
Author to whom correspondence should be addressed.
Academic Editor: Diego Muñoz-Torrero
Received: 28 March 2017 / Revised: 14 May 2017 / Accepted: 20 May 2017 / Published: 24 May 2017
(This article belongs to the Section Medicinal Chemistry)
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Flavonoid compounds are widely used as natural protective species, which can act as anti-inflammatory, antioxidant, anticoagulant, antihypertensive and antitumor agents. This study set out to investigate the probable pharmacological activities, along with the antibacterial and antioxidant effects, of flavone and its hydroxy derivatives: 3-hydroxyflavone, 5-hydroxyflavone and 6-hydroxyflavone. To do so, we investigated their pharmacological characteristics, using in silico tests that indicate likelihood of activity or inactivity, with the PASS online software, and the antimicrobial potential against Gram positive and Gram negative bacteria was also analyzed, including bacteria of clinical importance. We also tested for oxidant and antioxidant potential in these molecules in the presence of reactive oxygen species (ROS) and phenylhydrazine (Ph). The results revealed the following characteristics: pharmacological activities for the flavonoids as agonists of cell membrane integrity and as permeability inhibitors, as antagonists of anaphylatoxin receptors, as inhibitors of both kinase and peroxidase, and as having both antimutagenic capacity and vaso-protective potential. All of the flavonoids exhibited moderate antibacterial activity against Gram positive and Gram negative strains, with the flavones being bactericidal at 200 μg/mL for the strains of P. aeruginosa ATCC 8027, S. aureus ATCC 25619 and E. coli 104; the other flavonoids revealed bacteriostatic action. The substances did not promote erythrocyte oxidation and behaved as sequestrators and antioxidants of hydrogen peroxide (H2O2) and phenylhydrazine (Ph). It was concluded that the analyzed compounds have various pharmacological activities in accordance with the predictions of PASS online, as their antibacterial and antioxidant activities were confirmed. The study also helps to consolidate the use of computational chemistry in silico tools to guide new drug search and discovery protocols. View Full-Text
Keywords: flavonoids; PASS online; antibacterials; antioxidants flavonoids; PASS online; antibacterials; antioxidants

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Montenegro, C.A.; Gonçalves, G.F.; Oliveira Filho, A.A.; Lira, A.B.; Cassiano, T.T.M.; Lima, N.T.R.; Barbosa-Filho, J.M.; Diniz, M.F.F.M.; Pessôa, H.L.F. In Silico Study and Bioprospection of the Antibacterial and Antioxidant Effects of Flavone and Its Hydroxylated Derivatives. Molecules 2017, 22, 869.

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