Evidence map›Paper›PMID 39847117›Full record

ArticleJournal of molecular modeling2025

In silico-based investigation of the molecular mechanism of Artocarpus communis seed hexane fraction against metabolic syndrome.

Amel Elbasyouni, Dhamodharan Prabhu, Emmanuel Oluwatofunmi Akindoyin, Victor Gbolahan Adebiyi, Blessing Misturat Aremu, Cornelius Toluwase Ilori, Favour Inijesunimi Olagookun, Akingbolabo Daniel Ogunlakin, Enitan Omobolanle Adesanya

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Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing 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

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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

1 citing paper in PubMed.

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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

9 authors.

Amel ElbasyouniDepartment of Molecular Biology and Biotechnology, Pan African University for Basic Sciences, Technology and Innovation (PAUSTI), Nairobi, Kenya.
Dhamodharan PrabhuDepartment of Biotechnology, Centre for Bioinformatics, Karpagam Academy of Higher Education, Coimbatore, 641021, India.
Emmanuel Oluwatofunmi AkindoyinDepartment of Biochemistry and Molecular Biology, Obafemi Awolowo University, Ile-Ife, Nigeria.
Victor Gbolahan AdebiyiDepartment of Biochemistry and Molecular Biology, Obafemi Awolowo University, Ile-Ife, Nigeria.
Blessing Misturat AremuDepartment of Biochemistry and Molecular Biology, Obafemi Awolowo University, Ile-Ife, Nigeria.
Cornelius Toluwase IloriDepartment of Biochemistry and Molecular Biology, Obafemi Awolowo University, Ile-Ife, Nigeria.
Favour Inijesunimi OlagookunDepartment of Biochemistry and Molecular Biology, Obafemi Awolowo University, Ile-Ife, Nigeria.
Akingbolabo Daniel OgunlakinPhytomedicine, Molecular Toxicology, and Computational Biochemistry Research Laboratory (PMTCB-RL), Department of Biochemistry, Bowen University, Iwo, 232101, Nigeria. gbolaogunlakin@gmail.com.
Enitan Omobolanle AdesanyaDepartment of Biochemistry, Faculty of Basic Medical Science, Olabisi Onabanjo University, Sagamu Campus, Ago Iwoye, Ogun State, Nigeria.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

contextThe medications for metabolic syndromes are very minimal and the available are not effective and show adverse effects. There is a huge need for the development of effective and safe drugs to battle metabolic syndromes. In this context, our study aimed to decipher the key molecules from Artocarpus communis seed hexane fraction and their possible mechanism of action against metabolic syndrome. Network pharmacology and hub gene analysis revealed that STAT3 displayed the highest number of interactions with 56 genes compared to its counterparts HSP90AA1 (51 interactions) and EP300 (42 interactions). The molecular docking analysis revealed a suitable phytochemical with a higher binding affinity towards the three target genes (STAT3, HSP90AA1, and EP300), which were taken further for the molecular dynamic simulations. Overall, the simulation results depict that all the phytochemicals were stably bound within the cavity of the respective target proteins. Therefore, Artocarpus communis seed hexane fraction can potentially alleviate metabolic syndrome in humans.

methodsSolvent-based extraction was performed in this study to extract the phytochemicals in Artocarpus communis seed powder. The hexane fraction was subjected to GCMS analysis to identify the constituents. ADMETlab 3.0 was used in ADME predictions. Gene databases (GeneCards, Pharos, NCBI-gene, and DisGe NET) were used to identify the genes for the study. STRING, DAVID, and KEGG pathways were utilized in this study. PubChem and Protein Databank were used to retrieve the structures of phytochemicals and protein structures. Schrodinger Suite was used for the molecular docking and Desmond 2021-4 was used to simulate the ligand-bound complexes.

Indexed as

ArtocarpusHexanesMetabolic SyndromePlant ExtractsSeedsHumansMolecular Docking SimulationMolecular Dynamics SimulationPhytochemicalsSTAT3 Transcription FactorHexanesPhytochemicalsPlant ExtractsSTAT3 Transcription FactorArtocarpus communisMetabolic syndromeMolecular simulationNetwork pharmacologyPCOS

Identifiers

PMID39847117

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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.