[NMR paper] A combined approach of structure-based virtual screening and NMR to interrupt the PD-1/PD-L1 axis: Biphenyl-benzimidazole containing compounds as novel PD-L1 inhibitors
A combined approach of structure-based virtual screening and NMR to interrupt the PD-1/PD-L1 axis: Biphenyl-benzimidazole containing compounds as novel PD-L1 inhibitors
Immunotherapy has emerged as a game-changing approach for cancer treatment. Although monoclonal antibodies (mAbs) targeting the programmed cell death protein 1/programmed cell death protein 1 ligand 1 (PD-1/PD-L1) axis have entered the market revolutionizing the treatment landscape of many cancer types, small molecules, although presenting several advantages including the possibility of oral administration and/or reduced costs, struggled to enter in clinical trials, suffering of water...
[NMR paper] Identification of a novel extracellular inhibitor of FGF2/FGFR signaling axis by combined virtual screening and NMR spectroscopy approach
Identification of a novel extracellular inhibitor of FGF2/FGFR signaling axis by combined virtual screening and NMR spectroscopy approach
The aberrant activation of the fibroblast growth factor 2 (FGF2)/fibroblast growth factor receptor (FGFR) signalling pathway drives severe pathologies, including cancer development and angiogenesis-driven pathologies. The perturbation of the FGF2/FGFR axis via extracellular allosteric small inhibitors is a promising strategy for developing FGFR inhibitors with improved safety and efficacy for cancer treatment. We have previously investigated the role of...
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04-23-2023 12:29 AM
[NMR paper] A combined fragment-based virtual screening and STD-NMR approach for the identification of E-cadherin ligands
A combined fragment-based virtual screening and STD-NMR approach for the identification of E-cadherin ligands
Cadherins promote cell-cell adhesion by forming homophilic interactions via their N-terminal extracellular domains. Hence, they have broad-ranging physiological effects on tissue organization and homeostasis. When dysregulated, cadherins contribute to different aspects of cancer progression and metastasis; therefore, targeting the cadherin adhesive interface with small-molecule antagonists is expected to have potential therapeutic and diagnostic value. Here, we used molecular...
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09-07-2022 04:33 AM
[NMR paper] Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 (BCL6) BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design.
Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 (BCL6) BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design.
Related Articles Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 (BCL6) BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design.
J Med Chem. 2018 Jul 03;:
Authors: Cheng H, Linhares B, Yu W, Cardenas MG, Ai Y, Jiang W, Winkler A, Cohen S, Melnick A, MacKerell AD, Cierpicki T, Xue F
Abstract
Protein-protein interactions (PPI) between the transcriptional repressor B-cell...
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07-06-2018 09:40 AM
[NMR paper] Potent inhibitors of Mycobacterium tuberculosis growth identified by using in-cell NMR-based screening.
Potent inhibitors of Mycobacterium tuberculosis growth identified by using in-cell NMR-based screening.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--pubs.acs.org-images-pubmed-acspubs.jpg Related Articles Potent inhibitors of Mycobacterium tuberculosis growth identified by using in-cell NMR-based screening.
ACS Chem Biol. 2018 Jan 23;:
Authors: DeMott CM, Girardin R, Cobbert J, Reverdatto S, Burz DS, McDonough K, Shekhtman A
Abstract
In-cell NMR spectroscopy was used to screen for drugs that disrupt the...
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01-25-2018 05:54 AM
[NMR paper] A Ligand-Based NMR Screening Approach for the Identification and Characterization of Inhibitors and Promoters of Amyloid Peptide Aggregation.
A Ligand-Based NMR Screening Approach for the Identification and Characterization of Inhibitors and Promoters of Amyloid Peptide Aggregation.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--media.wiley.com-assets-7315-19-Wiley_FullText_120x30_orange.png Related Articles A Ligand-Based NMR Screening Approach for the Identification and Characterization of Inhibitors and Promoters of Amyloid Peptide Aggregation.
ChemMedChem. 2017 Sep 07;12(17):1458-1463
Authors: Dalvit C, Santi S, Neier R
Abstract
Over the...
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09-24-2017 06:16 AM
[NMR paper] NMR-based platform for fragment-based lead discovery used in screening BRD4-targeted compounds.
NMR-based platform for fragment-based lead discovery used in screening BRD4-targeted compounds.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www.nature.com-images-lo_npg.gif Related Articles NMR-based platform for fragment-based lead discovery used in screening BRD4-targeted compounds.
Acta Pharmacol Sin. 2016 May 30;
Authors: Yu JL, Chen TT, Zhou C, Lian FL, Tang XL, Wen Y, Shen JK, Xu YC, Xiong B, Zhang NX
Abstract
AIM: Fragment-based lead discovery (FBLD) is a complementary approach in drug...
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05-31-2016 09:07 PM
[NMR paper] Discovery of New E-Selectin Inhibitors by Virtual Screening, Fluorescence Binding Assays, and STD NMR Experiments.
Discovery of New E-Selectin Inhibitors by Virtual Screening, Fluorescence Binding Assays, and STD NMR Experiments.
Discovery of New E-Selectin Inhibitors by Virtual Screening, Fluorescence Binding Assays, and STD NMR Experiments.
ChemMedChem. 2016 Mar 21;
Authors: Barra PA, Jiménez VA, Gavin JA, Daranas AH, Alderete JB
Abstract
E-selectin is an endothelial protein that participates in the adhesion of metastatic cancer cells, and is therefore a relevant target for antitumor therapeutic intervention. In this work, virtual...
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03-22-2016 01:46 PM
[NMR paper] High-resolution screening combined with HPLC-HRMS-SPE-NMR for identification of fungal plasma membrane H(+)-ATPase inhibitors from plants.
High-resolution screening combined with HPLC-HRMS-SPE-NMR for identification of fungal plasma membrane H(+)-ATPase inhibitors from plants.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--pubs.acs.org-images-pubmed-acspubs.jpg Related Articles High-resolution screening combined with HPLC-HRMS-SPE-NMR for identification of fungal plasma membrane H(+)-ATPase inhibitors from plants.
J Agric Food Chem. 2014 Jun 18;62(24):5595-602
Authors: Kongstad KT, Wubshet SG, Johannesen A, Kjellerup L, Winther AM, Jäger AK, Staerk D
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A combined approach of structure-based virtual screening and NMR to interrupt the PD-1/PD-L1 axis: Biphenyl-benzimidazole containing compounds as novel PD-L1 inhibitors
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