AIMC Topic: Protein Kinase Inhibitors

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Design and synthesis of new phthalazine-based derivatives as potential EGFR inhibitors for the treatment of hepatocellular carcinoma.

Bioorganic chemistry Dec 31, 2018
Searching for new leads in the battle of cancer will never ends, we herein disclose the design and synthesis of new phthalazine derivatives and their in vitro and in vivo testing for their antiproliferative activity. Phthalazine was selected as a pri...
Drug Screening Assays, Antitumor Cisplatin Doxorubicin Liver Neoplasms ErbB Receptors Carcinoma, Hepatocellular Phthalazines Humans Cell Proliferation Protein Kinase Inhibitors Molecular Docking Simulation Hep G2 Cells Antineoplastic Agents
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The hepatotoxic potential of protein kinase inhibitors predicted with Random Forest and Artificial Neural Networks.

Toxicology letters Oct 10, 2018
Protein kinases (PKs) play a role in many pivotal aspects of cellular function. Dysregulation and mutations of protein kinases are involved in the development of different diseases, which might be treated by inhibition of the corresponding kinase. Pr...
Models, Biological Quantitative Structure-Activity Relationship Protein Kinase Inhibitors Chemical and Drug Induced Liver Injury Humans Neural Networks, Computer Machine Learning Liver
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RASPELD to Perform High-End Screening in an Academic Environment toward the Development of Cancer Therapeutics.

ChemMedChem Aug 23, 2018
The identification of compounds for dissecting biological functions and the development of novel drug molecules are central tasks that often require screening campaigns. However, the required architecture is cost- and time-intensive. Herein we descri...
NF-E2-Related Factor 2 Small Molecule Libraries Education, Graduate Kelch-Like ECH-Associated Protein 1 Ligands ErbB Receptors Protein Kinase Inhibitors Humans Antineoplastic Agents Protein Binding Dose-Response Relationship, Drug Robotics Mutation Drug Evaluation, Preclinical Biological Assay
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Identification of lead anti-human cytomegalovirus compounds targeting MAP4K4 via machine learning analysis of kinase inhibitor screening data.

PloS one Jul 26, 2018
Chemogenomic approaches involving highly annotated compound sets and cell based high throughput screening are emerging as a means to identify novel drug targets. We have previously screened a collection of highly characterized kinase inhibitors (Khan...
Intracellular Signaling Peptides and Proteins Antiviral Agents Humans Cell Line Cytomegalovirus Infections Protein Serine-Threonine Kinases Machine Learning RNA, Small Interfering Cytomegalovirus Drug Discovery Virus Replication Protein Kinase Inhibitors
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Redefining the Protein Kinase Conformational Space with Machine Learning.

Cell chemical biology May 31, 2018
Protein kinases are dynamic, adopting different conformational states that are critical for their catalytic activity. We assess a range of structural features derived from the conserved αC helix and DFG motif to define the conformational space of the...
Humans Machine Learning Models, Molecular Protein Kinases Ligands Protein Conformation Protein Kinase Inhibitors Small Molecule Libraries
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Machine learning identifies a core gene set predictive of acquired resistance to EGFR tyrosine kinase inhibitor.

Journal of cancer research and clinical oncology May 25, 2018
PURPOSE: Acquired resistance (AR) to epidermal growth factor receptor tyrosine kinase inhibitors (EGFR-TKIs) is a major issue worldwide, for both patients and healthcare providers. However, precise prediction is currently infeasible due to the lack o...
Humans Machine Learning Algorithms Reproducibility of Results Models, Genetic Neoplasms Drug Resistance, Neoplasm Transcriptome ErbB Receptors Cell Line, Tumor Protein Kinase Inhibitors
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A Functional Signature Ontology (FUSION) screen detects an AMPK inhibitor with selective toxicity toward human colon tumor cells.

Scientific reports Feb 28, 2018
AMPK is a serine threonine kinase composed of a heterotrimer of a catalytic, kinase-containing α and regulatory β and γ subunits. Here we show that individual AMPK subunit expression and requirement for survival varies across colon cancer cell lines....
Colonic Neoplasms Biological Ontologies Protein Kinase Inhibitors Humans Cell Line, Tumor Biological Products Cell Survival Drug Screening Assays, Antitumor AMP-Activated Protein Kinases
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QSAR modelling using combined simple competitive learning networks and RBF neural networks.

SAR and QSAR in environmental research Jan 26, 2018
The aim of this study was to propose a QSAR modelling approach based on the combination of simple competitive learning (SCL) networks with radial basis function (RBF) neural networks for predicting the biological activity of chemical compounds. The p...
Protein Kinase Inhibitors Phenols rho-Associated Kinases Models, Molecular Quantitative Structure-Activity Relationship Neural Networks, Computer Machine Learning
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Design, synthesis and biological evaluation of 7H-pyrrolo[2,3-d]pyrimidin-4-amine derivatives as selective Btk inhibitors with improved pharmacokinetic properties for the treatment of rheumatoid arthritis.

European journal of medicinal chemistry Dec 28, 2017
Bruton's tyrosine kinase (Btk) is a Tec family kinase with a well-defined role in the B cell receptor (BCR) and Fcγ receptor (FcR) signaling pathways, which makes it a uniquely attractive target for the treatment of autoimmune diseases, such as rheum...
Haplorhini Pyrroles Arthritis, Rheumatoid Protein Kinase Inhibitors Rats Cell Proliferation Pyrimidines Models, Molecular Rats, Sprague-Dawley Dose-Response Relationship, Drug Agammaglobulinaemia Tyrosine Kinase Humans Molecular Structure Animals Cell Line Drug Design Dogs Mice Protein-Tyrosine Kinases Microsomes, Liver Structure-Activity Relationship
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Pharmacokinetic and safety profile of tofacitinib in children with polyarticular course juvenile idiopathic arthritis: results of a phase 1, open-label, multicenter study.

Pediatric rheumatology online journal Dec 28, 2017
BACKGROUND: Juvenile idiopathic arthritis (JIA) is the most common pediatric rheumatic disease and a leading cause of childhood disability. The objective of this study was to characterize the PK, safety, and taste acceptability of tofacitinib in pati...
Male Adolescent Child, Preschool Child Treatment Outcome Administration, Oral Taste Arthritis, Juvenile Humans Female Pyrroles Piperidines Protein Kinase Inhibitors Pyrimidines
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