AIMC Topic: Pyrazines

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Linsitinib inhibits proliferation and induces apoptosis of both IGF-1R and TSH-R expressing cells.

Frontiers in immunology Dec 11, 2024
BACKGROUND: The insulin-like growth factor 1 receptor (IGF-1R) and the thyrotropin receptor (TSH-R) are expressed on orbital cells and thyrocytes. These receptors are targeted in autoimmune-induced thyroid eye disease (TED). Effective therapeutic tre...
Antibodies, Monoclonal Phosphorylation Receptor, IGF Type 1 CHO Cells Cricetulus Imidazoles Pyrazines Cell Proliferation Antibodies, Monoclonal, Humanized Apoptosis Humans Animals
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Antivirals for monkeypox virus: Proposing an effective machine/deep learning framework.

PloS one Sep 12, 2024
Monkeypox (MPXV) is one of the infectious viruses which caused morbidity and mortality problems in these years. Despite its danger to public health, there is no approved drug to stand and handle MPXV. On the other hand, drug repurposing is a promisin...
Dibenzothiepins Morpholines Monkeypox virus Pyrazines Drug Repositioning Mpox, Monkeypox Ribavirin Triazines Antiviral Agents Pyridones Amides Molecular Docking Simulation Deep Learning Humans Machine Learning
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Deep learning-based design and screening of benzimidazole-pyrazine derivatives as adenosine A receptor antagonists.

Journal of biomolecular structure & dynamics Dec 22, 2023
The Adenosine A receptor (AAR) is considered a novel potential target for the immunotherapy of cancer, and AAR antagonists have an inhibitory effect on tumor growth, proliferation, and metastasis. In our previous studies, we identified a class of ben...
Humans Molecular Docking Simulation Drug Design Molecular Dynamics Simulation Benzimidazoles Adenosine A2 Receptor Antagonists Receptor, Adenosine A2B Pyrazines Structure-Activity Relationship Molecular Structure Deep Learning Protein Binding
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Correcting the impact of docking pose generation error on binding affinity prediction.

BMC bioinformatics Sep 22, 2016
BACKGROUND: Pose generation error is usually quantified as the difference between the geometry of the pose generated by the docking software and that of the same molecule co-crystallised with the considered protein. Surprisingly, the impact of this e...
Humans Software Molecular Docking Simulation Pyrazines Ligands Protein Conformation Protein Binding Nuclear Proteins Transcription Factors
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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 Pyrazines Phosphatidylinositol 3-Kinases Protein Kinase Inhibitors Humans Female Aged Aged, 80 and over Biomarkers, Tumor
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Determination of Novel SARS-CoV-2 Inhibitors by Combination of Machine Learning and Molecular Modeling Methods.

Medicinal chemistry (Shariqah (United Arab Emirates)) Jan 1, 2024
INTRODUCTION: Within the scope of the project, this study aimed to find novel inhibitors by combining computational methods. In order to design inhibitors, it was aimed to produce molecules similar to the RdRp inhibitor drug Favipiravir by using the ...
Protease Inhibitors Peptide Hydrolases RNA-Dependent RNA Polymerase Pyrazines Molecular Dynamics Simulation Molecular Docking Simulation Antiviral Agents Amides Machine Learning COVID-19 SARS-CoV-2 Humans Artificial Intelligence
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Optimal extraction bioactive components of tetramethylpyrazine in Chinese herbal medicine jointly using back propagation neural network and genetic algorithm in R language.

Pakistan journal of pharmaceutical sciences Jan 1, 2020
A combinational approach of back propagation neural network (BPNN) and genetic algorithm (GA) was proposed in the present study to optimize the extraction technology of tetramethylpyrazine (TMP) in Ligusticum wallichii Franchat. Based on the single f...
Chromatography, High Pressure Liquid Ligusticum Models, Theoretical Pyrazines Drugs, Chinese Herbal Neural Networks, Computer Algorithms
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