Evidence map›Paper›PMID 40549293›Full record

ArticleMolecular diversity2026

Machine learning-based QSAR and molecular modeling identify promising PTP1B modulators from Ocimum gratissimum for type 2 diabetes therapy.

Oludare M Ogunyemi, Esther O Adeyeye, Oladimeji S Macaulay, Babatunde A Olabuntu, J Achem, Gideon A Gyebi, Charles O Olaiya, Saheed Sabiu

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Article in Molecular diversity, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

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4 · The record

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5 · Who and what money

Authors and funding

8 authors.

Oludare M OgunyemiStructural and Computational Biology Group, Nutritional and Industrial Biochemistry Research Unit, Department of Biochemistry, College of Medicine, University of Ibadan, Ibadan, 200005, Nigeria. omogunyemi1@gmail.com.ORCID http://orcid.org/0000-0002-9956-3860
Esther O AdeyeyeStructural and Computational Biology Group, Nutritional and Industrial Biochemistry Research Unit, Department of Biochemistry, College of Medicine, University of Ibadan, Ibadan, 200005, Nigeria.
Oladimeji S MacaulayStructural and Computational Biology Group, Nutritional and Industrial Biochemistry Research Unit, Department of Biochemistry, College of Medicine, University of Ibadan, Ibadan, 200005, Nigeria.
Babatunde A OlabuntuStructural and Computational Biology Group, Nutritional and Industrial Biochemistry Research Unit, Department of Biochemistry, College of Medicine, University of Ibadan, Ibadan, 200005, Nigeria.
J AchemLaboratories for Biomembrane Research and Biotechnology, Department of Biochemistry, College of Medicine, University of Ibadan, Ibadan, Nigeria.
Gideon A GyebiDepartment of Biotechnology and Food Science, Faculty of Applied Sciences, Durban University of Technology, Durban, 4000, South Africa.
Charles O OlaiyaStructural and Computational Biology Group, Nutritional and Industrial Biochemistry Research Unit, Department of Biochemistry, College of Medicine, University of Ibadan, Ibadan, 200005, Nigeria.
Saheed SabiuDepartment of Biotechnology and Food Science, Faculty of Applied Sciences, Durban University of Technology, Durban, 4000, South Africa.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Protein tyrosine phosphatase 1B (PTP1B) is a key negative regulator of insulin signaling and a promising therapeutic target for the treatment of type 2 diabetes mellitus. Ocimum gratissimum (African basil) has been traditionally used and reported to enhance insulin sensitivity and promote glucose uptake, however, the molecular basis and active constituents responsible for these biological activities remain poorly characterized. The study focused on bioprospecting O. gratissimum for PTP1B inhibitors through machine learning (ML) and molecular modeling. Predictive ML models were developed using a curated IC

Indexed as

Diabetes Mellitus, Type 2Enzyme InhibitorsMachine LearningOcimumProtein Tyrosine Phosphatase, Non-Receptor Type 1Quantitative Structure-Activity RelationshipHumansHypoglycemic AgentsModels, MolecularMolecular Docking SimulationMolecular Dynamics SimulationEnzyme InhibitorsHypoglycemic AgentsProtein Tyrosine Phosphatase, Non-Receptor Type 1PTPN1 protein, humanFlavonoidsInsulin sensitizationMachine learningOcimum gratissimumProtein Tyrosine Phosphatase 1B (PTP1B)

Identifiers

PMID40549293

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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.