ArticlePharmaceuticals (Basel, Switzerland)2024
Discovery of Novel Allosteric SHP2 Inhibitor Using Pharmacophore-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation, and Principal Component Analysis.
Article in Pharmaceuticals (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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The trial behind it
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Who cites it
9 citing papers in PubMed.
- Synthesis and anti-antileishmanial profile of novel thiazolidine-4-one derivatives and molecular docking and molecular dynamics simulations studies.Scientific reports · 2026Article
- A Multi-Step Computational Workflow for Screening and Prioritizing SHP2-Binding Molecules.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Design, synthesis, and experimental evaluation of rupestonic acid derivatives as novel anti-tumor agents guided by network pharmacology and molecular docking.Scientific reports · 2026Article
- Molecular docking and dynamics simulation studies uncover the host-pathogen protein-protein interactions in soybean (Frontiers in bioinformatics · 2026Article
- Unraveling potent Glycyrrhiza glabra flavonoids as AKT1 inhibitors using network pharmacology and machine learning-assisted QSAR.Molecular diversity · 2025Article
- Synthesis of thiosemicarbazone Schiff base derivatives as anti-leishmanial agents and molecular dynamics simulations insights.Scientific reports · 2025Article
- Identification of a novel small-molecule inhibitor of the HIV-1 reverse transcriptase activity with a non-nucleoside mode of action.Virology journal · 2025Article
- Decoding the anticancer and biofilm-inhibiting efficacy ofFrontiers in molecular biosciences · 2025Article
- In silico evaluation and therapeutic targeting of LVDD9B protein for WSSV inhibition: molecular and ecological insights for aquaculture solutions.In silico pharmacology · 2025Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
SHP2 belongs to a cytoplasmic non-receptor protein tyrosine phosphatase class. It plays a critical role in the development of various cancers, such as gastric cancer, leukemia, and breast cancer. Thus, SHP2 has gained the interest of researchers as a potential target for inhibiting tumor cell proliferation in SHP2-dependent cancers. This study employed pharmacophore-based virtual screening, molecular docking, molecular dynamic (MD) simulations, MM/PBSA, and principal component analysis (PCA), followed by ADME prediction. We selected three potential hits from a collective database of more than one million chemical compounds. The stability of these selected hit-protein complexes was analyzed using 500 ns MD simulations and binding free energy calculations. The identified hits Lig_1, Lig_6, and Lig_14 demonstrated binding free energies of -161.49 kJ/mol, -151.28 kJ/mol, and -107.13 kJ/mol, respectively, compared to the reference molecule (SHP099) with a ΔG of -71.48 kJ/mol. Our results showed that the identified compounds could be used as promising candidates for selective SHP2 allosteric inhibition in cancer.
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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 OpenQuestion graph.