ArticleCurrent computer-aided drug design2026
Discovery of Novel PTP1B Inhibitors by High-throughput Virtual Screening.
Article in Current computer-aided drug design, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
What it found
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The trial behind it
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Who cites it
4 citing papers in PubMed.
- Kinetic Compatibility as a Predictor of PTP1B Inhibitor Combination Outcomes: An Integrated Experimental and Computational Study.ChemMedChem · 2026Article
- In search of novel PD1 inhibitor from natural products by high-throughput virtual screening and molecular dynamics simulation.PloS one · 2026Article
- Identification of novel PTP1B inhibitor for the treatment of LPS-induced myocardial apoptosis: machine learning based virtual screening and biological evaluation.Journal of enzyme inhibition and medicinal chemistry · 2025Article
- Discovery of novel HBV core protein inhibitors by high throughput virtual screening.Scientific reports · 2025Article
Corrections and comments
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Authors and funding
12 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
aimsTo Discover novel PTP1B inhibitors by high-throughput virtual screening.
backgroundType 2 Diabetes is a significant global health concern. According to projections, the estimated number of individuals affected by the condition will reach 578 million by the year 2030 and is expected to further increase to 700 million deaths by 2045. Protein Tyrosine Phosphatase 1B is an enzymatic protein that has a negative regulatory effect on the pathways involved in insulin signaling. This regulatory action ultimately results in the development of insulin resistance and the subsequent elevation of glucose levels in the bloodstream. The proper functioning of insulin signaling is essential for maintaining glucose homeostasis, whereas the disruption of insulin signaling can result in the development of type 2 diabetes. Consequently, we sought to utilize PTP1B as a drug target in this investigation.
objectiveThe purpose of our study was to identify novel PTP1B inhibitors as a potential treatment for managing type 2 diabetes.
methodsTo discover potent PTP1B inhibitors, we have screened the Maybridge HitDiscover database by SBVS. Top hits have been passed based on various drug-likeness rules, toxicity predictions, ADME assessment, Consensus Molecular docking, DFT, and 300 ns MD Simulations.
resultsCompound RJC02059 has been identified with strong binding affinity at the active site of PTP1B along with drug-like properties, efficient ADME, low toxicity, and high stability. DISCUSSION: Two compounds, demonstrated strong binding affinity, favorable drug-like properties, and stable interactions with PTP1B's active site throughout 200 ns MD simulations, with RJC02059 showing superior binding stability and persistent hydrogen bonding with catalytic residues. However, experimental validation through enzymatic assays and assessment of selectivity against related phosphatases, remain essential next steps to confirm therapeutic potential.
conclusionThe identified molecule could potentially manage T2DM effectively by inhibiting PTP1B, providing a promising avenue for therapeutic strategies.
Indexed as
Identifiers
39411941What Socratic holds
Registered trials
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 Socratic graph.