ArticleFrontiers in chemistry2024
Cheminformatics-based identification of phosphorylated RET tyrosine kinase inhibitors for human cancer.
Article in Frontiers in chemistry, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed.
- Exploratory Machine Learning and Omics Integration in the Search for Biomarkers of Papillary Thyroid Cancer.Biology · 2026Article
- Integrated transcriptomic and targeted triterpenoid profiling reveals key enzymes in triterpenoid biosynthesis of Oplopanax elatus.Scientific reports · 2026Article
- Marine Bacillus safensis DJ1 metabolites disrupt P. aeruginosa virulence: an integrated experimental and network pharmacology and dynamics approach.Folia microbiologica · 2026Article
- Uncovering the bactericidal potential of extract and multi-targeting phytochemicals from Mirabilis longiflora L. leaves against multidrug-resistant Pseudomonas aeruginosa and Bacillus cereus.Scientific reports · 2026Article
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- Structural and energetic basis of marine phytochemicals as dengue NS1 protein inhibitors.Scientific reports · 2025Article
- Comprehensive metabolite profiling and evaluation of anti-nociceptive and anti-inflammatory potencies ofHeliyon · 2025Article
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- Cheminformatics-based screening and evaluation of phytochemicals as CDK2 inhibitors in colorectal cancer therapy.PloS one · 2025Article
- Identification of acetylcholinesterase inhibitors from traditional medicinal plants for Alzheimer's disease usingRSC advances · 2024Article
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Corrections and comments
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Authors and funding
11 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Background: Rearranged during transfection (RET), an oncogenic protein, is associated with various cancers, including non-small-cell lung cancer (NSCLC), papillary thyroid cancer (PTC), pancreatic cancer, medullary thyroid cancer (MTC), breast cancer, and colorectal cancer. Dysregulation of RET contributes to cancer development, highlighting the importance of identifying lead compounds targeting this protein due to its pivotal role in cancer progression. Therefore, this study aims to discover effective lead compounds targeting RET across different cancer types and evaluate their potential to inhibit cancer progression. Methods: This study used a range of computational techniques, including Phase database creation, high-throughput virtual screening (HTVS), molecular docking, molecular mechanics with generalized Born surface area (MM-GBSA) solvation, assessment of pharmacokinetic (PK) properties, and molecular dynamics (MD) simulations, to identify potential lead compounds targeting RET. Results: Initially, a high-throughput virtual screening of the ZINC database identified 2,550 compounds from a pool of 170,269. Subsequent molecular docking studies revealed 10 compounds with promising negative binding scores ranging from -8.458 to -7.791 kcal/mol. MM-GBSA analysis further confirmed the potential of four compounds to exhibit negative binding scores. MD simulations demonstrated the stability of CID 95842900, CID 137030374, CID 124958150, and CID 110126793 with the target receptors. Conclusion: These findings suggest that these selected four compounds have the potential to inhibit phosphorylated RET (pRET) tyrosine kinase activity and may represent promising candidates for the treatment of various cancers.
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