AIMC Topic: Phosphoinositide-3 Kinase Inhibitors

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Computational discovery of novel PI3KC2α inhibitors using structure-based pharmacophore modeling, machine learning and molecular dynamic simulation.

Journal of molecular graphics & modelling Mar 15, 2025
PI3KC2α is a lipid kinase associated with cancer metastasis and thrombosis. In this study, we present a novel computational workflow integrating structure-based pharmacophore modeling, machine learning (ML), and molecular dynamics (MD) simulations to...
Drug Discovery Protein Binding Phosphatidylinositol 3-Kinases Machine Learning Molecular Docking Simulation Humans Protein Kinase Inhibitors Phosphoinositide-3 Kinase Inhibitors Molecular Dynamics Simulation Pharmacophore Ligands
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Chemical analogue based drug design for cancer treatment targeting PI3K: integrating machine learning and molecular modeling.

Molecular diversity Aug 17, 2024
Cancer is a generic term for a group of disorders defined by uncontrolled cell growth and the potential to invade or spread to other parts of the body. Gene and epigenetic alterations disrupt normal cellular control, leading to abnormal cell prolifer...
Protein Kinase Inhibitors Phosphoinositide-3 Kinase Inhibitors Class Ib Phosphatidylinositol 3-Kinase Molecular Dynamics Simulation Ligands Drug Design Antineoplastic Agents Models, Molecular Phosphatidylinositol 3-Kinases Protein Binding Machine Learning Neoplasms Molecular Docking Simulation Humans
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A deep learning-based theoretical protocol to identify potentially isoform-selective PI3Kα inhibitors.

Molecular diversity Feb 2, 2024
Phosphoinositide 3-kinase alpha (PI3Kα) is one of the most frequently dysregulated kinases known for their pivotal role in many oncogenic diseases. While the side effects linked to existing drugs against PI3Kα-induced cancers provide an avenue for fu...
Phosphoinositide-3 Kinase Inhibitors Protein Binding Class I Phosphatidylinositol 3-Kinases Deep Learning Humans Ligands Molecular Docking Simulation Protein Kinase Inhibitors Phosphatidylinositol 3-Kinases Drug Design
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A multi-conformational virtual screening approach based on machine learning targeting PI3Kγ.

Molecular diversity Jun 23, 2021
Nowadays, more and more attention has been attracted to develop selective PI3Kγ inhibitors, but the unique structural features of PI3Kγ protein make it a very big challenge. In the present study, a virtual screening strategy based on machine learning...
Molecular Dynamics Simulation Ligands Binding Sites Phosphoinositide-3 Kinase Inhibitors Molecular Conformation Structure-Activity Relationship ROC Curve Machine Learning Models, Molecular Protein Binding Molecular Docking Simulation Molecular Structure Drug Discovery Databases, Pharmaceutical Class Ib Phosphatidylinositol 3-Kinase
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Modulatory role of garlicin in migration and invasion of intrahepatic cholangiocarcinoma via PI3K/AKT pathway.

International journal of clinical and experimental pathology Nov 1, 2015
Increasing evidences have indicated the role of garlicin in inhibiting the progression of various tumors including glioma, pulmonary carcinoma and pancreatic carcinoma, via mediating cell apoptosis or cell cycle. The regulatory effect and related mol...
Allyl Compounds Protein Kinase Inhibitors Cholangiocarcinoma Neoplasm Invasiveness Bile Duct Neoplasms Humans Cell Proliferation Dose-Response Relationship, Drug Disulfides Cell Line, Tumor Signal Transduction Phosphorylation Antineoplastic Agents, Phytogenic Phosphatidylinositol 3-Kinase Cell Movement Proto-Oncogene Proteins c-akt Phosphoinositide-3 Kinase Inhibitors
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Protein Profiles Predict Treatment Responses to the PI3K Inhibitor Umbralisib in Patients with Chronic Lymphocytic Leukemia.

Clinical cancer research : an official journal of the American Association for Cancer Research May 15, 2025
PURPOSE: The management of chronic lymphocytic leukemia (CLL) has significantly improved with targeted therapies. However, many patients experience a suboptimal response. To optimally select the best therapy, predictive biomarkers are necessary. In t...
Middle Aged Antineoplastic Combined Chemotherapy Protocols Treatment Outcome Leukemia, Lymphocytic, Chronic, B-Cell Male Agammaglobulinaemia Tyrosine Kinase Benzamides Phosphoinositide-3 Kinase Inhibitors Phosphatidylinositol 3-Kinases Humans Protein Kinase Inhibitors Female Pyrazines Aged, 80 and over Aged Biomarkers, Tumor
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