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  1. Article ; Online: GABA

    Luo, Yujia / Balle, Thomas

    Basic & clinical pharmacology & toxicology

    2022  Volume 131, Issue 6, Page(s) 443–451

    Abstract: GABA is a major inhibitory neurotransmitter that regulates the balance between excitatory and inhibitory circuits in the human nervous system. The GABA receptors are divided into three main subtypes, ... ...

    Abstract GABA is a major inhibitory neurotransmitter that regulates the balance between excitatory and inhibitory circuits in the human nervous system. The GABA receptors are divided into three main subtypes, GABA
    MeSH term(s) Humans ; Analgesics/pharmacology ; Analgesics/therapeutic use ; Anesthetics/pharmacology ; Anesthetics/therapeutic use ; COVID-19/drug therapy ; gamma-Aminobutyric Acid ; Receptors, GABA-A
    Chemical Substances Analgesics ; Anesthetics ; gamma-Aminobutyric Acid (56-12-2) ; Receptors, GABA-A
    Language English
    Publishing date 2022-10-05
    Publishing country England
    Document type Journal Article ; Review
    ZDB-ID 2134679-3
    ISSN 1742-7843 ; 1742-7835
    ISSN (online) 1742-7843
    ISSN 1742-7835
    DOI 10.1111/bcpt.13798
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Uf I Zs.144: Show issues Location:
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  2. Article: The Anti-Nociceptive Effects of Nicotine in Humans: A Systematic Review and Meta-Analysis.

    Luo, Yujia / Yang, Yating / Schneider, Carl / Balle, Thomas

    Pharmaceuticals (Basel, Switzerland)

    2023  Volume 16, Issue 12

    Abstract: Background: Pain can have a serious impact on a patient's physical, mental, and social health, often causing their quality of life to decline. Various nicotine dosage forms, such as nicotine patches and nasal spray, have been developed and used as ... ...

    Abstract Background: Pain can have a serious impact on a patient's physical, mental, and social health, often causing their quality of life to decline. Various nicotine dosage forms, such as nicotine patches and nasal spray, have been developed and used as analgesics in clinical settings. However, there is controversy over the anti-nociceptive effects of nicotine among different clinical trials. The purpose of this meta-analysis is to quantify the analgesic effect of nicotine patches, nicotine nasal spray, and tobacco smoking on pain in humans.
    Methods: Relevant articles published in English prior to July 2023 were identified using the PubMed, Cochrane Library, and Embase online databases in accordance with PRISMA (2020) guidelines. Two reviewers independently screened and selected studies, extracted data, and assessed the quality of the included studies using version 2 of the Cochrane risk-of-bias tool for randomized trials (RoB 2). RStudio was used for data synthesis, heterogeneity assessment, sensitivity analysis, publication bias assessment, trim-and-fill analyses, and generating forest plots.
    Results: Sixteen eligible articles, including k = 5 studies of pain tolerance (
    Conclusion: These results help to clarify the mixed outcomes of trials and may ultimately inform the treatment of pain. We observed that acute nicotine administration prolonged the laboratory-induced pain threshold and tolerance time and may mildly relieve postoperative pain. In addition, long-term tobacco smoking may have a nociceptive effect on different types of chronic pain. More research is needed to determine the anti-nociceptive effects of nicotine in humans, and to understand the optimal timing, dose, and method of delivery of nicotine.
    Language English
    Publishing date 2023-11-30
    Publishing country Switzerland
    Document type Journal Article ; Review
    ZDB-ID 2193542-7
    ISSN 1424-8247
    ISSN 1424-8247
    DOI 10.3390/ph16121665
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Computer-Aided Drug Design towards New Psychotropic and Neurological Drugs.

    Dorahy, Georgia / Chen, Jake Zheng / Balle, Thomas

    Molecules (Basel, Switzerland)

    2023  Volume 28, Issue 3

    Abstract: Central nervous system (CNS) disorders are a therapeutic area in drug discovery where demand for new treatments greatly exceeds approved treatment options. This is complicated by the high failure rate in late-stage clinical trials, resulting in ... ...

    Abstract Central nervous system (CNS) disorders are a therapeutic area in drug discovery where demand for new treatments greatly exceeds approved treatment options. This is complicated by the high failure rate in late-stage clinical trials, resulting in exorbitant costs associated with bringing new CNS drugs to market. Computer-aided drug design (CADD) techniques minimise the time and cost burdens associated with drug research and development by ensuring an advantageous starting point for pre-clinical and clinical assessments. The key elements of CADD are divided into ligand-based and structure-based methods. Ligand-based methods encompass techniques including pharmacophore modelling and quantitative structure activity relationships (QSARs), which use the relationship between biological activity and chemical structure to ascertain suitable lead molecules. In contrast, structure-based methods use information about the binding site architecture from an established protein structure to select suitable molecules for further investigation. In recent years, deep learning techniques have been applied in drug design and present an exciting addition to CADD workflows. Despite the difficulties associated with CNS drug discovery, advances towards new pharmaceutical treatments continue to be made, and CADD has supported these findings. This review explores various CADD techniques and discusses applications in CNS drug discovery from 2018 to November 2022.
    MeSH term(s) Computer-Aided Design ; Ligands ; Drug Design ; Psychotropic Drugs ; Pharmaceutical Preparations
    Chemical Substances Ligands ; Psychotropic Drugs ; Pharmaceutical Preparations
    Language English
    Publishing date 2023-01-30
    Publishing country Switzerland
    Document type Journal Article ; Review
    ZDB-ID 1413402-0
    ISSN 1420-3049 ; 1431-5165 ; 1420-3049
    ISSN (online) 1420-3049
    ISSN 1431-5165 ; 1420-3049
    DOI 10.3390/molecules28031324
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.MO 81: Show issues

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  4. Article: Combination of High-Resolution Structures for the B Cell Receptor and Co-Receptors Provides an Understanding of Their Interactions with Therapeutic Antibodies.

    Bhattacharyya, Puja / Christopherson, Richard I / Skarratt, Kristen K / Chen, Jake Z / Balle, Thomas / Fuller, Stephen J

    Cancers

    2023  Volume 15, Issue 11

    Abstract: B cells are central to the adaptive immune response, providing long lasting immunity after infection. B cell activation is mediated by a cell surface B cell receptor (BCR) following recognition of an antigen. BCR signaling is modulated by several co- ... ...

    Abstract B cells are central to the adaptive immune response, providing long lasting immunity after infection. B cell activation is mediated by a cell surface B cell receptor (BCR) following recognition of an antigen. BCR signaling is modulated by several co-receptors including CD22 and a complex that contains CD19 and CD81. Aberrant signaling through the BCR and co-receptors promotes the pathogenesis of several B cell malignancies and autoimmune diseases. Treatment of these diseases has been revolutionized by the development of monoclonal antibodies that bind to B cell surface antigens, including the BCR and its co-receptors. However, malignant B cells can escape targeting by several mechanisms and until recently, rational design of antibodies has been limited by the lack of high-resolution structures of the BCR and its co-receptors. Herein we review recently determined cryo-electron microscopy (cryo-EM) and crystal structures of the BCR, CD22, CD19 and CD81 molecules. These structures provide further understanding of the mechanisms of current antibody therapies and provide scaffolds for development of engineered antibodies for treatment of B cell malignancies and autoimmune diseases.
    Language English
    Publishing date 2023-05-23
    Publishing country Switzerland
    Document type Journal Article ; Review
    ZDB-ID 2527080-1
    ISSN 2072-6694
    ISSN 2072-6694
    DOI 10.3390/cancers15112881
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Binding and Dynamics Demonstrate the Destabilization of Ligand Binding for the S688Y Mutation in the NMDA Receptor GluN1 Subunit.

    Chen, Jake Zheng / Church, William Bret / Bastard, Karine / Duff, Anthony P / Balle, Thomas

    Molecules (Basel, Switzerland)

    2023  Volume 28, Issue 10

    Abstract: Encephalopathies are brain dysfunctions that lead to cognitive, sensory, and motor development impairments. Recently, the identification of several mutations within ... ...

    Abstract Encephalopathies are brain dysfunctions that lead to cognitive, sensory, and motor development impairments. Recently, the identification of several mutations within the
    MeSH term(s) Receptors, N-Methyl-D-Aspartate/genetics ; Receptors, N-Methyl-D-Aspartate/metabolism ; Molecular Docking Simulation ; Ligands ; Protein Domains ; Binding Sites ; Mutation
    Chemical Substances Receptors, N-Methyl-D-Aspartate ; Ligands
    Language English
    Publishing date 2023-05-15
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 1413402-0
    ISSN 1420-3049 ; 1431-5165 ; 1420-3049
    ISSN (online) 1420-3049
    ISSN 1431-5165 ; 1420-3049
    DOI 10.3390/molecules28104108
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.MO 81: Show issues

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  6. Article: CardioTox net: a robust predictor for hERG channel blockade based on deep learning meta-feature ensembles.

    Karim, Abdul / Lee, Matthew / Balle, Thomas / Sattar, Abdul

    Journal of cheminformatics

    2021  Volume 13, Issue 1, Page(s) 60

    Abstract: Motivation: Ether-a-go-go-related gene (hERG) channel blockade by small molecules is a big concern during drug development in the pharmaceutical industry. Blockade of hERG channels may cause prolonged QT intervals that potentially could lead to ... ...

    Abstract Motivation: Ether-a-go-go-related gene (hERG) channel blockade by small molecules is a big concern during drug development in the pharmaceutical industry. Blockade of hERG channels may cause prolonged QT intervals that potentially could lead to cardiotoxicity. Various in-silico techniques including deep learning models are widely used to screen out small molecules with potential hERG related toxicity. Most of the published deep learning methods utilize a single type of features which might restrict their performance. Methods based on more than one type of features such as DeepHIT struggle with the aggregation of extracted information. DeepHIT shows better performance when evaluated against one or two accuracy metrics such as negative predictive value (NPV) and sensitivity (SEN) but struggle when evaluated against others such as Matthew correlation coefficient (MCC), accuracy (ACC), positive predictive value (PPV) and specificity (SPE). Therefore, there is a need for a method that can efficiently aggregate information gathered from models based on different chemical representations and boost hERG toxicity prediction over a range of performance metrics.
    Results: In this paper, we propose a deep learning framework based on step-wise training to predict hERG channel blocking activity of small molecules. Our approach utilizes five individual deep learning base models with their respective base features and a separate neural network to combine the outputs of the five base models. By using three external independent test sets with potency activity of IC
    Language English
    Publishing date 2021-08-16
    Publishing country England
    Document type Journal Article
    ZDB-ID 2486539-4
    ISSN 1758-2946
    ISSN 1758-2946
    DOI 10.1186/s13321-021-00541-z
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Deep learning structural insights into heterotrimeric alternatively spliced P2X7 receptors.

    De Salis, Sophie K F / Chen, Jake Zheng / Skarratt, Kristen K / Fuller, Stephen J / Balle, Thomas

    Purinergic signalling

    2023  

    Abstract: P2X7 receptors (P2X7Rs) are membrane-bound ATP-gated ion channels that are composed of three subunits. Different subunit structures may be expressed due to alternative splicing of the P2RX7 gene, altering the receptor's function when combined with the ... ...

    Abstract P2X7 receptors (P2X7Rs) are membrane-bound ATP-gated ion channels that are composed of three subunits. Different subunit structures may be expressed due to alternative splicing of the P2RX7 gene, altering the receptor's function when combined with the wild-type P2X7A subunits. In this study, the application of the deep-learning method, AlphaFold2-Multimer (AF2M), for the generation of trimeric P2X7Rs was validated by comparing an AF2M-generated rat wild-type P2X7A receptor with a structure determined by cryogenic electron microscopy (cryo-EM) (Protein Data Bank Identification: 6U9V). The results suggested AF2M could firstly, accurately predict the structures of P2X7Rs and secondly, accurately identify the highest quality model through the ranking system. Subsequently, AF2M was used to generate models of heterotrimeric alternatively spliced P2X7Rs consisting of one or two wild-type P2X7A subunits in combination with one or two P2X7B, P2X7E, P2X7J, and P2X7L splice variant subunits. The top-ranking models were deemed valid based on AF2M's confidence measures, stability in molecular dynamics simulations, and consistent flexibility of the conserved regions between the models. The structure of the heterotrimeric receptors, which were missing key residues in the ATP binding sites and carboxyl terminal domains (CTDs) compared to the wild-type receptor, help to explain their observed functions. Overall, the models produced in this study (available as supplementary material) unlock the possibility of structure-based studies into the heterotrimeric P2X7Rs.
    Language English
    Publishing date 2023-11-30
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 2172143-9
    ISSN 1573-9546 ; 1573-9538
    ISSN (online) 1573-9546
    ISSN 1573-9538
    DOI 10.1007/s11302-023-09978-3
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  8. Article: Biosynthesis of pectic oligosaccharide-based amphiphiles as novel stabilizers of nanoemulsions by coupling enzymatic depolymerization with alkyl/alkenyl succinylation

    Li, Linlin / Li, Ziqian / Balle, Thomas / Liu, Guoqin / Guo, Zheng

    Food hydrocolloids

    2023  Volume 139, Issue -, Page(s) 108574

    Language English
    Document type Article
    ZDB-ID 742742-6
    ISSN 0268-005X
    Database Current Contents Nutrition, Environment, Agriculture

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    In stock of ZB MED Bonn / Germany

    Z 4414: Show issues

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  9. Article ; Online: Heterologous expression of concatenated nicotinic ACh receptors: Pros and cons of subunit concatenation and recommendations for construct designs.

    Liao, Vivian Wan Yu / Kusay, Ali Saad / Balle, Thomas / Ahring, Philip Kiaer

    British journal of pharmacology

    2020  Volume 177, Issue 18, Page(s) 4275–4295

    Abstract: Background and purpose: Concatenation of Cys-loop receptor subunits is a commonly used technique to ensure experimental control of receptor assembly. However, we recently demonstrated that widely used constructs did not lead to the expression of uniform ...

    Abstract Background and purpose: Concatenation of Cys-loop receptor subunits is a commonly used technique to ensure experimental control of receptor assembly. However, we recently demonstrated that widely used constructs did not lead to the expression of uniform pools of ternary and more complex receptors. The aim was therefore to identify viable strategies for designing concatenated constructs that would allow strict control of resultant receptor pools.
    Experimental approach: Concatenated dimeric, tetrameric, and pentameric α4β2-containing nicotinic ACh (nACh) receptor constructs were designed with successively shorter linker lengths and expressed in Xenopus laevis oocytes. Resulting receptor stoichiometries were investigated by functional analysis in two-electrode voltage-clamp experiments. Molecular dynamics simulations were performed to investigate potential effects of linkers on the 3D structure of concatemers.
    Key results: Dimeric constructs were found to be unreliable and should be avoided for expression of ternary receptors. By introducing two short linkers, we obtained efficient expression of uniform receptor pools with tetrameric and pentameric constructs. However, linkers should not be excessively short as that introduces strain on the 3D structure of concatemers.
    Conclusion and implications: The data demonstrate that design of concatenated Cys-loop receptors requires a compromise between the desire for control of assembly and avoiding introduction of strain on the resulting protein. The overall best strategy was found to be pentameric constructs with carefully optimised linker lengths. Our findings will advance studies of ternary or more complex Cys-loop receptors as well as enabling detailed analysis of how pharmacological agents interact with stoichiometry-specific binding sites.
    MeSH term(s) Acetylcholine ; Animals ; Binding Sites ; Oocytes/metabolism ; Receptors, Nicotinic/genetics ; Receptors, Nicotinic/metabolism ; Xenopus laevis/metabolism
    Chemical Substances Receptors, Nicotinic ; Acetylcholine (N9YNS0M02X)
    Language English
    Publishing date 2020-08-05
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 80081-8
    ISSN 1476-5381 ; 0007-1188
    ISSN (online) 1476-5381
    ISSN 0007-1188
    DOI 10.1111/bph.15188
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    In stock of ZB MED Cologne/Königswinter

    Uf I Zs.146: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 2021: Bestellungen von Artikeln über das Online-Bestellformular
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  10. Article ; Online: Delta-containing GABA

    Luo, Yujia / Kusay, Ali Saad / Jiang, Tian / Chebib, Mary / Balle, Thomas

    Neuropharmacology

    2021  Volume 195, Page(s) 108675

    Abstract: Communication between nerve cells depends on the balance between excitatory and inhibitory circuits. GABA, the major inhibitory neurotransmitter, regulates this balance and insufficient GABAergic activity is associated with numerous neuropathological ... ...

    Abstract Communication between nerve cells depends on the balance between excitatory and inhibitory circuits. GABA, the major inhibitory neurotransmitter, regulates this balance and insufficient GABAergic activity is associated with numerous neuropathological disorders including pain. Of the various GABA
    MeSH term(s) Analgesics/pharmacology ; Animals ; Humans ; Pain/drug therapy ; Pain/metabolism ; Pain Management/methods ; Receptors, GABA-A/metabolism ; gamma-Aminobutyric Acid/metabolism
    Chemical Substances Analgesics ; Receptors, GABA-A ; gamma-Aminobutyric Acid (56-12-2)
    Language English
    Publishing date 2021-06-18
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't ; Review
    ZDB-ID 218272-5
    ISSN 1873-7064 ; 0028-3908
    ISSN (online) 1873-7064
    ISSN 0028-3908
    DOI 10.1016/j.neuropharm.2021.108675
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