Evidence map›Paper›PMID 42380361›Full record

ArticleJournal of computer-aided molecular design2026

Computational investigation of antioxidant activities and mechanisms of catechol analogues through a DFT study.

Sefren Geiner Tumilaar, Maulida Mazaya

Abstract read
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In one paragraph

Article in Journal of computer-aided molecular design, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

0numbers the graph read from it
0cells of the map it votes in
0citing papers in PubMed
–field-weighted citation impact
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

0 citing papers in PubMed.

No citing paper in PubMed yet.

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

2 authors.

Sefren Geiner TumilaarResearch Center for Computing, Research Organization for Electronics and Informatics, Cibinong Science Center, National Research and Innovation Agency (BRIN), Cibinong, 16911, Indonesia. sefren.geiner.tumilaar@brin.go.id.
Maulida MazayaResearch Center for Computing, Research Organization for Electronics and Informatics, Cibinong Science Center, National Research and Innovation Agency (BRIN), Cibinong, 16911, Indonesia.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Allyl-pyrocatechol and hydroxychavicol are catechol-type phenolic compounds from Piper betle that differ in the position of the allyl substituent, which may influence their electronic properties and antioxidant behavior. In this study, density functional theory (DFT) calculations were performed using the B3LYP functional with the 6-31 + G(2d,2p) basis set to investigate their frontier molecular orbital (FMO) characteristics and antioxidant mechanisms. Calculations were performed in gas and water phases using conductor-like polarizable continuum model (CPCM) solvation model. FMO analysis shows that hydroxychavicol exhibits a lower E

Indexed as

AntioxidantsCatecholsDensity Functional TheoryModels, MolecularThermodynamicsWaterAntioxidantscatecholCatecholsWaterAllyl-pyrocatecholHydroxychavicolPhenolic antioxidantsQuantum chemical descriptorsRadical scavenging

Identifiers

PMID42380361

What OpenQuestion holds

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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.