Evidence map›Paper›PMID 37407749›Full record

ArticleJournal of molecular modeling2023

Antioxidant capacity of simplified oxygen heterocycles and proposed derivatives by theoretical calculations.

Rosivaldo S Borges, Christiane P O Aguiar, Nicole L L Oliveira, Israel N A Amaral, Joyce K L Vale, Antonio M J Chaves Neto, Auriekson N Queiroz, Albérico B F da Silva

Abstract read
PubMed Publisher
In one paragraph

Article in Journal of molecular modeling, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.

0numbers the graph read from it
0cells of the map it votes in
3citing papers in PubMed
0.6field-weighted citation impact, top 38% of its field
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

3 citing papers in PubMed, 4 citations in OpenAlex.

  1. Article
  2. Article
  3. Review
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

8 authors at 2 institutions in 1 country.

Rosivaldo S BorgesNúcleo de Estudos e Seleção de Compostos Bioativos, Instituto de Ciências da Saúde, Universidade Federal do Pará, Belém, PA, 66075-110, Brazil. rosborg@ufpa.br.
Christiane P O AguiarNúcleo de Estudos e Seleção de Compostos Bioativos, Instituto de Ciências da Saúde, Universidade Federal do Pará, Belém, PA, 66075-110, Brazil.
Nicole L L OliveiraNúcleo de Estudos e Seleção de Compostos Bioativos, Instituto de Ciências da Saúde, Universidade Federal do Pará, Belém, PA, 66075-110, Brazil.
Israel N A AmaralNúcleo de Estudos e Seleção de Compostos Bioativos, Instituto de Ciências da Saúde, Universidade Federal do Pará, Belém, PA, 66075-110, Brazil.
Joyce K L ValeNúcleo de Estudos e Seleção de Compostos Bioativos, Instituto de Ciências da Saúde, Universidade Federal do Pará, Belém, PA, 66075-110, Brazil.
Antonio M J Chaves NetoFaculdade de Física, Instituto de Ciências Exatas e Naturais, Universidade Federal do Pará, Belém, PA, 66075-110, Brazil.
Auriekson N QueirozNúcleo de Estudos e Seleção de Compostos Bioativos, Instituto de Ciências da Saúde, Universidade Federal do Pará, Belém, PA, 66075-110, Brazil.
Albérico B F da SilvaInstituto de Química de São Carlos, Universidade de São Paulo, CP 780, São Carlos, SP, 13560-970, Brazil.
Universidade Federal do Pará · BRUniversidade Federal de São Carlos · BR

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

contextSome structural properties can be involved in the antioxidant capacity of several polyphenol derivatives, among them their simplified structures. This study examines the contribution of simplified structure for the antioxidant capacity of some natural and synthetic antioxidants. The resonance structures were related to the π-type electron system of carbon-carbon double bonds between both phenyl rings. Trans-resveratrol, phenyl-benzofuran, phenyl-indenone, and benzylidene-benzofuranone are the best basic antioxidant templates among the simplified derivatives studied here. Additionally, the stilbene moiety was found on the molecules with the best antioxidant capacity. Furthermore, our investigation suggests that these compounds can be used as antioxidant scaffold for designing and developing of new promising derivatives.

methodsTo investigate the structure-antioxidant capacity for sixteen simplified natural and proposed derivatives we have employed density functional theory and used Gaussian 09. Our DFT calculations were performed using the B3LYP functional and the 6-31+G(d,p) basis set. All electron transfer mechanisms were investigated by using values of HOMO, ionization potential, energy affinity, stabilization energies, and spin density distributions.

Indexed as

Antioxidant capacityDFTElectron transfersFlavonoidsOxygen-heterocyclic compoundsStilbenes

Identifiers

PMID37407749
OpenAlexW4383301702

What OpenQuestion holds

Textmetadata
Read underepoch 390

Registered trials

None linked

Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.