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   Articles with "allosteric inhibitor" as a keyword



Discovery of a novel SHP2 allosteric inhibitor using virtual screening, FMO calculation, and molecular dynamic simulation

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recommendations! Published in 2024 at "Journal of Molecular Modeling"

DOI: 10.1007/s00894-024-05935-y

Abstract: SHP2 is a non-receptor protein tyrosine phosphatase to remove tyrosine phosphorylation. Functionally, SHP2 is an essential bridge to connect numerous oncogenic cell-signaling cascades including RAS-ERK, PI3K-AKT, JAK-STAT, and PD-1/PD-L1 pathways. This study aims to discover… read more here.

Keywords: simulation; shp2; virtual screening; allosteric inhibitor ... See more keywords

Modeling Epac1 interactions with the allosteric inhibitor AM-001 by co-solvent molecular dynamics

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recommendations! Published in 2020 at "Journal of Computer-Aided Molecular Design"

DOI: 10.1007/s10822-020-00332-y

Abstract: The exchange proteins activated by cAMP (EPAC) are implicated in a large variety of physiological processes and they are considered as promising targets for a wide range of therapeutic applications. Several recent reports provided evidence… read more here.

Keywords: allosteric inhibitor; modeling epac1; molecular dynamics; interactions allosteric ... See more keywords

Discovery of a First-In-Class Covalent Allosteric Inhibitor of SUMO E1 Activating Enzyme.

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recommendations! Published in 2019 at "Cell chemical biology"

DOI: 10.1016/j.chembiol.2019.02.006

Abstract: SUMOylation is a post-translational modification with important roles in normal physiology and whose dysregulation is associated with human diseases. In this issue of Cell Chemical Biology, Li et al. (2019) describe a covalent, allosteric inhibitor of… read more here.

Keywords: covalent allosteric; allosteric inhibitor; biology; inhibitor sumo ... See more keywords

An allosteric inhibitor of bacterial Hsp70 chaperone potentiates antibiotics and mitigates resistance.

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recommendations! Published in 2021 at "Cell chemical biology"

DOI: 10.1016/j.chembiol.2021.11.004

Abstract: DnaK is the bacterial homolog of Hsp70, an ATP-dependent chaperone that helps cofactor proteins to catalyze nascent protein folding and salvage misfolded proteins. In the pathogen Mycobacterium tuberculosis, the causative agent of tuberculosis (TB), DnaK… read more here.

Keywords: bacterial hsp70; allosteric inhibitor; inhibitor bacterial; chaperone ... See more keywords

Identification of natural allosteric inhibitor for Akt1 protein through computational approaches and in vitro evaluation.

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recommendations! Published in 2017 at "International journal of biological macromolecules"

DOI: 10.1016/j.ijbiomac.2016.12.025

Abstract: Akt, a serine/threonine protein kinase, is often hyper activated in breast and prostate cancers, but with poor prognosis. Allosteric inhibitors regulate aberrant kinase activity by stabilizing the protein in inactive conformation. Several natural compounds have… read more here.

Keywords: allosteric inhibitor; inactive conformation; natural allosteric; inhibitor akt1 ... See more keywords

Active Discovery of the Allosteric Inhibitor Targeting Botrytis cinerea Chitinase Based on Neural Relational Inference for Food Preservation.

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recommendations! Published in 2024 at "Journal of agricultural and food chemistry"

DOI: 10.1021/acs.jafc.4c03023

Abstract: Currently, allosteric inhibitors have emerged as an effective strategy in the development of preservatives against the drug-resistant Botrytis cinerea (B. cinerea). However, their passively driven development efficiency has proven challenging to meet the practical demands.… read more here.

Keywords: relational inference; allosteric inhibitor; neural relational; chitinase ... See more keywords

Memory enhancing effects of BPN14770, an allosteric inhibitor of phosphodiesterase-4D, in wild-type and humanized mice

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recommendations! Published in 2018 at "Neuropsychopharmacology"

DOI: 10.1038/s41386-018-0178-6

Abstract: Inhibitors of phosphodiesterase-4 (PDE4) have beneficial effects on memory in preclinical and clinical studies. Development of these drugs has stalled due to dose-limiting side effects of nausea and emesis. While use of subtype-selective inhibitors (i.e.,… read more here.

Keywords: effects bpn14770; allosteric inhibitor; bpn14770 allosteric; wild type ... See more keywords

HKB99, an allosteric inhibitor of phosphoglycerate mutase 1, suppresses invasive pseudopodia formation and upregulates plasminogen activator inhibitor-2 in erlotinib-resistant non-small cell lung cancer cells

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recommendations! Published in 2020 at "Acta Pharmacologica Sinica"

DOI: 10.1038/s41401-020-0399-1

Abstract: Acquired resistance to epidermal growth factor receptor tyrosine kinase inhibitors (EGFR-TKIs), such as erlotinib, remains a major challenge in the targeted therapy of non-small cell lung cancer (NSCLC). HKB99 is a novel allosteric inhibitor of… read more here.

Keywords: allosteric inhibitor; inhibitor; erlotinib resistant; invasive pseudopodia ... See more keywords

Molecular mechanism of a covalent allosteric inhibitor of SUMO E1 activating enzyme

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recommendations! Published in 2018 at "Nature Communications"

DOI: 10.1038/s41467-018-07015-1

Abstract: E1 enzymes activate ubiquitin (Ub) and ubiquitin-like modifiers (Ubls) in the first step of Ub/Ubl conjugation cascades and represent potential targets for therapeutic intervention in cancer and other life-threatening diseases. Here, we report the crystal… read more here.

Keywords: covalent allosteric; allosteric inhibitor; mechanism; sumo ... See more keywords

Allosteric inhibitor of β-catenin selectively targets oncogenic Wnt signaling in colon cancer

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recommendations! Published in 2020 at "Scientific Reports"

DOI: 10.1038/s41598-020-60784-y

Abstract: Abnormal regulation of β-catenin initiates an oncogenic program that serves as a main driver of many cancers. Albeit challenging, β-catenin is an attractive drug target due to its role in maintenance of cancer stem cells… read more here.

Keywords: allosteric inhibitor; inhibitor catenin; catenin; cancer ... See more keywords

Discovery of an allosteric 14-3-3 inhibitor for suppressing NRF2-driven cancer via phenotypic screening and chemoproteomic-based target deconvolution

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recommendations! Published in 2025 at "Chemical Science"

DOI: 10.1039/d5sc04324g

Abstract: The NRF2 transcription factor is constitutively active in various cancers, functioning as an oncogenic driver for tumor progression and chemo/radiotherapy resistance. Despite the well-documented role of NRF2 overactivation in cancer, no targeted therapy is currently… read more here.

Keywords: phenotypic screening; cancer; nrf2 driven; allosteric inhibitor ... See more keywords