AIMC Topic: Protein Kinase Inhibitors

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Machine learning framework coupled with CADD for predicting sphingosine kinase 1 inhibitors.

Computers in biology and medicine Jun 4, 2025
Sphingosine kinase 1 (SphK1) plays a pivotal role in cancer progression, metastasis, and chemotherapy resistance, making it a key target for therapeutic interventions in cancer, cardiovascular diseases, and inflammation. Machine learning models, incl...
Enzyme Inhibitors Protein Kinase Inhibitors Phosphotransferases (Alcohol Group Acceptor) Molecular Docking Simulation Support Vector Machine Molecular Dynamics Simulation Humans Machine Learning
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Neddylation status determines the therapeutic sensitivity of tyrosine kinase inhibitors in chronic myeloid leukemia.

Scientific reports May 30, 2025
BCR::ABL1-targeting tyrosine kinase inhibitors (TKIs) dominate the treatment of chronic myeloid leukemia (CML) over the past decades. In this study, we reported an unexpected role of neddylation inhibitors in desensitizing the therapeutic efficacy of...
Tyrosine Kinase Inhibitors NEDD8 Protein Protein Kinase Inhibitors Fusion Proteins, bcr-abl Leukemia, Myelogenous, Chronic, BCR-ABL Positive Humans Animals Protein Processing, Post-Translational Cell Line, Tumor Drug Resistance, Neoplasm Mice
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Unraveling potent Glycyrrhiza glabra flavonoids as AKT1 inhibitors using network pharmacology and machine learning-assisted QSAR.

Molecular diversity May 8, 2025
Glycyrrhiza glabra (G. glabra) phytocompounds have been reported to interact with neurological targets, including those implicated in epilepsy, and may modulate epilepsy-related targets. While substantial evidence supports their potential antiepilept...
Protein Kinase Inhibitors Network Pharmacology Proto-Oncogene Proteins c-akt Glycyrrhiza Quantitative Structure-Activity Relationship Molecular Docking Simulation Flavonoids Humans Machine Learning
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Efficacy and safety of first-line CDK4/6 inhibitors plus AI therapy for patients with HR +/HER2- advanced breast cancer: a network meta-analysis.

BMC cancer May 8, 2025
BACKGROUND: CDK4/6 inhibitors plus aromatase inhibitors (AI) significantly improve the therapeutic effect of initial treatment for HR + /HER2- advanced breast cancer. However, there is a lack of head-to-head randomized controlled trials involving the...
Network Meta-Analysis as Topic Aminopyridines Receptors, Progesterone Cyclin-Dependent Kinase 4 Cyclin-Dependent Kinase 6 Progression-Free Survival Antineoplastic Combined Chemotherapy Protocols Humans Receptor, ErbB-2 Receptors, Estrogen Treatment Outcome Female Aromatase Inhibitors Protein Kinase Inhibitors Purines Randomized Controlled Trials as Topic Breast Neoplasms Benzimidazoles
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Deep learning radiopathomics predicts targeted therapy sensitivity in EGFR-mutant lung adenocarcinoma.

Journal of translational medicine Apr 29, 2025
BACKGROUND: Ttyrosine kinase inhibitors (TKIs) represent the standard first-line treatment for patients with epidermal growth factor receptor (EGFR)-mutant lung adenocarcinoma. However, not all patients with EGFR mutations respond to TKIs. This study...
ErbB Receptors Humans Protein Kinase Inhibitors Adenocarcinoma of Lung Aged Lung Neoplasms Male Mutation Middle Aged Molecular Targeted Therapy Deep Learning Retrospective Studies Tomography, X-Ray Computed Female
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Advancing antimalarial drug discovery: ensemble machine learning models for predicting PfPK6 inhibitor activity.

Molecular diversity Apr 22, 2025
Malaria is a significant global health challenge, causing high morbidity and mortality. The rise of drug resistance highlights the urgent need for new antimalarial agents. This study focuses on predictive modeling of 104 Plasmodium falciparum protein...
Neural Networks, Computer Machine Learning Plasmodium falciparum Antimalarials Protozoan Proteins Protein Kinase Inhibitors Algorithms Drug Discovery Support Vector Machine
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In-silico investigation integrated with machine learning to identify potential inhibitors targeting AKT2: Key driver of cancer cell progression and metastasis.

Computer methods and programs in biomedicine Apr 18, 2025
BACKGROUND AND OBJECTIVE: In search of a key driver for the invasive growth of cancer metastasis, AKT2 is found to be exceptionally expressed in colorectal cancer and its metastasis. Again, exceeding genomic arrangements of AKT2 can be held responsib...
Computer Simulation Neoplasms Disease Progression Humans Machine Learning Molecular Dynamics Simulation Neoplasm Metastasis Protein Kinase Inhibitors Pyrimidines Molecular Docking Simulation Antineoplastic Agents Proto-Oncogene Proteins c-akt Pyrroles
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Exploring 4 generation EGFR inhibitors: A review of clinical outcomes and structural binding insights.

European journal of pharmacology Apr 9, 2025
Epidermal growth factor receptor (EGFR) is a potential target for anticancer therapies and plays a crucial role in cell growth, survival, and metastasis. EGFR gene mutations trigger aberrant signaling, leading to non-small cell lung cancer (NSCLC). T...
Protein Kinase Inhibitors Animals Antineoplastic Agents Lung Neoplasms Mutation ErbB Receptors Humans Carcinoma, Non-Small-Cell Lung Structure-Activity Relationship
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Discovery and Characterization of Novel Receptor-Interacting Protein Kinase 1 Inhibitors Using Deep Learning and Virtual Screening.

ACS chemical neuroscience Apr 3, 2025
Receptor-interacting protein kinase 1 (RIPK1) serves as a critical mediator of cell necroptosis and represents a promising therapeutic target for various human neurodegenerative diseases and inflammatory diseases. Nonetheless, the RIPK1 inhibitors cu...
Humans Molecular Docking Simulation Drug Discovery Drug Evaluation, Preclinical HT29 Cells Deep Learning Necroptosis Protein Kinase Inhibitors Receptor-Interacting Protein Serine-Threonine Kinases
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A Specialized and Enhanced Deep Generation Model for Active Molecular Design Targeting Kinases Guided by Affinity Prediction Models and Reinforcement Learning.

Journal of chemical information and modeling Apr 2, 2025
Kinases are critical regulators in numerous cellular processes, and their dysregulation is linked to various diseases, including cancer. Thus, protein kinases have emerged as major drug targets at present, with approximately a quarter to a third of g...
Protein Kinase Inhibitors Deep Learning Models, Molecular Protein Kinases Drug Design
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