AIMC Topic: Phosphoinositide-3 Kinase Inhibitors

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A computational study of cardiac glycosides from Vernonia amygdalina as PI3K inhibitors for targeting HER2 positive breast cancer.

Journal of computer-aided molecular design Jul 6, 2025
The PI3K/Akt pathway plays a crucial role in regulating a broad network of proteins involved in the proliferation of HER2-positive breast cancer. The ethyl acetate fraction of Vernonia amygdalina, which contains cardiac glycosides, has been shown to ...
Protein Kinase Inhibitors Phosphoinositide-3 Kinase Inhibitors Cardiac Glycosides Molecular Dynamics Simulation Receptor, ErbB-2 Quantitative Structure-Activity Relationship Humans Breast Neoplasms Machine Learning Molecular Docking Simulation Female Class I Phosphatidylinositol 3-Kinases Phosphatidylinositol 3-Kinases
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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...
Protein Kinase Inhibitors Phosphoinositide-3 Kinase Inhibitors Pharmacophore Protein Binding Phosphatidylinositol 3-Kinases Molecular Dynamics Simulation Ligands Machine Learning Molecular Docking Simulation Drug Discovery Humans
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iDCNNPred: an interpretable deep learning model for virtual screening and identification of PI3Ka inhibitors against triple-negative breast cancer.

Molecular diversity Dec 8, 2024
Triple-negative breast cancer (TNBC) lacks estrogen, progesterone, and HER2 expression, accounting for 15-20% of breast cancer cases. It is challenging due to low therapeutic response, heterogeneity, and aggressiveness. The PI3Ka isoform is a promisi...
Humans Triple Negative Breast Neoplasms Phosphatidylinositol 3-Kinases Protein Kinase Inhibitors Phosphoinositide-3 Kinase Inhibitors Female Molecular Docking Simulation Antineoplastic Agents Deep Learning
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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...
Models, Molecular Protein Kinase Inhibitors Phosphatidylinositol 3-Kinases Humans Molecular Docking Simulation Molecular Dynamics Simulation Phosphoinositide-3 Kinase Inhibitors Machine Learning Drug Design Class Ib Phosphatidylinositol 3-Kinase Ligands Neoplasms Antineoplastic Agents Protein Binding
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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...
Deep Learning Protein Binding Class I Phosphatidylinositol 3-Kinases Phosphatidylinositol 3-Kinases Ligands Protein Kinase Inhibitors Phosphoinositide-3 Kinase Inhibitors Humans Molecular Docking Simulation 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...
Machine Learning Class Ib Phosphatidylinositol 3-Kinase Molecular Docking Simulation Drug Discovery Binding Sites Molecular Structure ROC Curve Phosphoinositide-3 Kinase Inhibitors Molecular Dynamics Simulation Databases, Pharmaceutical Ligands Molecular Conformation Protein Binding Structure-Activity Relationship Models, Molecular
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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...
Antineoplastic Agents, Phytogenic Cholangiocarcinoma Signal Transduction Phosphorylation Phosphatidylinositol 3-Kinase Humans Bile Duct Neoplasms Cell Movement Proto-Oncogene Proteins c-akt Phosphoinositide-3 Kinase Inhibitors Cell Line, Tumor Disulfides Neoplasm Invasiveness Cell Proliferation Allyl Compounds Dose-Response Relationship, Drug Protein Kinase Inhibitors
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Enhancing PI3Kγ inhibitor discovery: a machine learning-based virtual screening approach integrating pharmacophores, docking, and molecular descriptors.

Molecular diversity Aug 1, 2025
PI3Kγ is a lipid kinase that is expressed primarily in leukocytes and plays a significant role in tumors, inflammation, and autoimmune diseases. Consequently, considerable attention has been given to the development of pharmacological inhibitors of P...
Phosphoinositide-3 Kinase Inhibitors Class Ib Phosphatidylinositol 3-Kinase Bayes Theorem Drug Evaluation, Preclinical Protein Kinase Inhibitors Humans Machine Learning Molecular Docking Simulation Drug Discovery
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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...
Humans Female Leukemia, Lymphocytic, Chronic, B-Cell Male Middle Aged Antineoplastic Combined Chemotherapy Protocols Aged Aged, 80 and over Biomarkers, Tumor Protein Kinase Inhibitors Treatment Outcome Agammaglobulinaemia Tyrosine Kinase Pyrazines Benzamides Phosphatidylinositol 3-Kinases Phosphoinositide-3 Kinase Inhibitors
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