Ask about this productRelated genes to: CDK2 antibody
- Gene:
- CDK2 NIH gene
- Name:
- cyclin dependent kinase 2
- Previous symbol:
- -
- Synonyms:
- -
- Chromosome:
- 12q13.2
- Locus Type:
- gene with protein product
- Date approved:
- 1992-02-28
- Date modifiied:
- 2016-06-10
Related products to: CDK2 antibody
Related articles to: CDK2 antibody
- Accurate and fast prediction of drug-target binding affinities (DTAs) is key for drug discovery; however, many methods, such as docking and empirical scoring, fail when generalizing to unseen cases. In this study, we introduced the MolXProt architecture, a novel transformer-based graph neural network that integrates graph ligand representations with protein language models using bidirectional multihead cross-attention. Our model is shown to be scalable to over 100000 protein-ligand pairs of mixed data sets, achieving 50% of predictions within ±1.0 kcal/mol and 80% within ±2.0 kcal/mol. We show that the architecture can explicitly learn residue-atom interactions while being computationally friendly via protein-token compression. By mapping token-residue interactions, we demonstrated that the model learns key binding pocket residues in benchmark complexes, such as CDK2-Staurosporine and DHFR-Methotrexate, but under-represents the hydrogen-bonding networks. Our calibration bias analysis revealed that the model overpredicted strong binders and underpredicted weak binders, which are linked to data imbalances and heteroscedastic noise. A simple posthoc isotonic correction partially mitigated the bias. Latent space analysis showed that the model learned continuous binding affinity manifolds without split leakage. Our work highlights a novel architecture that offers unique insights into binding mechanisms via transformer-based cross-attention and is computationally inexpensive. - Source: PubMed
Publication date: 2026/05/04
Cucco Bruno - - Source: PubMed
Patel PriyankTsiperson VladislavGottesman Susan R SSomma JonathanBlain Stacy W - Lung cancer is one of the most common malignancies and the leading cause of cancer-related mortality worldwide, posing a major public health challenge. Flavonoids, a large and diverse group of plant metabolites, exhibit various anticancer properties, making them promising candidates for therapeutic applications. This study evaluated the anticancer efficacy of methoxy flavonoids and elucidated their underlying mechanisms of action in A549 lung cancer cells. - Source: PubMed
Publication date: 2026/01/01
Singh DhirendraKumar AmitVerma InderjeetYadav GovindShukla Sanket - Autism Spectrum Disorder (ASD) is characterized by dysregulated signaling pathways, notably involving Glycogen Synthase Kinase 3 Beta (GSK3β). The present study investigates Rosmarinic acid (RA), a natural polyphenol, as a potential GSK3β inhibitor for ASD using an integrative in silico framework. Multiple sequence alignment across six species revealed high conservation of GSK3β's ATP-binding pocket, underscoring its therapeutic relevance and translatability across model organisms. Molecular docking showed RA binds robustly to GSK3β's ATP-binding pocket (estimated affinity: 58.11 nM in SeeSAR scoring), compared to previously validated inhibitors such as Tideglusib (4077.20 nM in SeeSAR scoring) and Laduviglusib (93.26 nM in SeeSAR scoring). Independent Glide docking reproduced the binding orientation (GlideScore: - 7.548 kcal/mol), and MM-GBSA refinement indicated favorable binding free energy (ΔG = - 42.37 kcal/mol). A 100 ns molecular dynamics simulation demonstrated stable ligand retention and sustained catalytic pocket interactions with the engagement of catalytic amino acid residues including Lys85 and Asp200. Off-target docking against CDK2, CDK5, and GSK3α suggested preferential binding toward GSK3β. Structure-activity exploration of RA analogs identified aromatic balance and moderated polarity as determinants of predicted affinity. Together, these findings provide convergent computational evidence that RA may directly interact with GSK3β, supporting further biochemical and cellular validation studies to assess its potential as a modulator of GSK3β-associated pathways relevant to ASD pathophysiology. - Source: PubMed
Publication date: 2026/04/28
Joon PriyaBansal SaumyaAranjani Jesil MathewKumar AnilDeepak Deepak - Thyroid-stimulating hormone beta subunit () gene, a member of the glycoprotein hormone beta subunit family, has been detected in ovarian tissues and granulosa cells (GCs) of several species, suggesting a potential involvement in ovarian function. However, its molecular regulatory mechanisms and functional roles in Duolang sheep remain unclear. - Source: PubMed
Publication date: 2026/05/01
Sun HuiPingZhu LeXiaoShahbaz GulMuhammadGu RuoHuaiHe ChengLongChen ShuXinWang ChaoFanXing FengYan XiangLin