ArticleMolecules (Basel, Switzerland)2022
Bioactive Phytoconstituents as Potent Inhibitors of Tyrosine-Protein Kinase Yes (YES1): Implications in Anticancer Therapeutics.
Article in Molecules (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed, 25 citations in OpenAlex.
- Computational identification of Cucurbitacin S and Kammogenin as bioactive focal adhesion kinase 2 inhibitors for targeted cancer therapy.Molecular diversity · 2026Article
- Computational Phosphosite-Specific Network Analysis of YES1 Y426 Reveals Cancer-Associated Phosphorylation Patterns.Proteomes · 2026Article
- Computational identification of Moracin G and Isolonchocarpin as potent MELK inhibitors for anticancer drug discovery.Scientific reports · 2025Article
- In silico identification of novel natural compounds as potential KIFC1 inhibitors for the therapeutic intervention of triple-negative breast cancer.Frontiers in bioinformatics · 2025Article
- Structure-guided identification of mitogen-activated protein kinase-1 inhibitors towards anticancer therapeutics.PloS one · 2025Article
- Toxic Features and Metabolomic Intervention of Glabrene, an Impurity Found in the Pharmaceutical Product of Glabridin.International journal of molecular sciences · 2024Article
- Identification of potential bioactive phytochemicals for the inhibition of platelet-derived growth factor receptor β: a structure-based approach for cancer therapy.Frontiers in molecular biosciences · 2024Article
- Pharmacological inhibition of Src family kinases attenuates hyperuricemic nephropathy.Frontiers in pharmacology · 2024Article
- In silico investigations identified Butyl Xanalterate to competently target CK2α (CSNK2A1) for therapy of chronic lymphocytic leukemia.Scientific reports · 2022Article
- Inhibiting Cyclin-Dependent Kinase 6 by Taurine: Implications in Anticancer Therapeutics.ACS omega · 2022Article
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Authors and funding
10 authors at 8 institutions in 5 countries.
Funding
Abstract
Tyrosine-protein kinase Yes (YES1) belongs to the Tyrosine-protein kinase family and is involved in several biological activities, including cell survival, cell-cell adhesion, cell differentiation, and cytoskeleton remodeling. It is highly expressed in esophageal, lung, and bladder cancers, and thus considered as an attractive drug target for cancer therapy. In this study, we performed a virtual screening of phytoconstituents from the IMPPAT database to identify potential inhibitors of YES1. Initially, the molecules were retrieved on their physicochemical properties following the Lipinski rule of five. Then binding affinities calculation, PAINS filter, ADMET, and PASS analyses followed by an interaction analysis to select safe and clinically better hits. Finally, two compounds, Glabrene and Lupinisoflavone C (LIC), with appreciable affinities and a specific interaction towards the AlphaFold predicted structure of YES1, were identified. Their time-evolution analyses were carried out using an all-atom molecular dynamics (MD) simulation, principal component analysis, and free energy landscapes. Altogether, we propose that Glabrene and LIC can be further explored in clinical settings to develop anticancer therapeutics targeting YES1 kinase.
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