Results 61 to 70 of about 2,447,781 (239)

Repurposing FDA‐Approved Drugs to Inhibit Fungal PPTases for Broad‐Spectrum Synergy

Advanced Science, EarlyView.
Fungal secondary metabolites serve as crucial virulence effectors; however, the potential of their biosynthetic pathways as antifungal targets remains inadequately comprehended. Repurposed FDA‐approved drugs inhibit fungal PPTase (essential for secondary metabolism) in vivo.
Zili Song, Can Zhao, Qiaoling Wang, Hongjiao Zhang, Xiao Liu, Linqi Wang, Michael Bromley, Wen‐Bing Yin   +7 more
wiley   +1 more source

Substrate‐Dependent Crosslinking by the Cytochrome P450 From Aminopyruvatide Biosynthesis

Angewandte Chemie, EarlyView.
Substitutions in the aminopyruvatide precursor peptide altered the C─C linkage formed from a YLY motif by the P450 ApyO to a N─C linkage in a WLY motif. Moreover, constitutional isomers crosslinked by C─C and C─O linkages were formed from YYY or YWY motifs. ABSTRACT Cytochrome P450s catalyze an array of reactions including crosslinking of aromatic side
Chandrashekhar Padhi, Dinh T. Nguyen, Lingyang Zhu, Lide Cha, Jesse W. Wald, Douglas A. Mitchell, Wilfred A. van der Donk   +6 more
wiley   +2 more sources

Quantitative structure-activity relationship and ADME prediction studies on series of spirooxindoles derivatives for anti-cancer activity against colon cancer cell line HCT-116

Heliyon
Forty-one derivatives of spirooxindoles, active against HCT-116 colon cancer cells, underwent pharmacophore-based 3D-QSAR analysis to understand their correlation with anti-cancer activity. The study identified a seven-point pharmacophore model (ADHHRRR1)
Sukhmeet Kaur, Jasneet Kaur, Bilal Ahmad Zarger, Nasarul Islam, Nazirah Mir   +4 more
doaj   +1 more source

Novel Scaffolds for Modulation of NOD2 Identified by Pharmacophore-Based Virtual Screening

Biomolecules, 2022
Nucleotide-binding oligomerization domain-containing protein 2 (NOD2) is an innate immune pattern recognition receptor responsible for the recognition of bacterial peptidoglycan fragments.
Samo Guzelj, Tihomir Tomašič, Žiga Jakopin   +2 more
doaj   +1 more source

AHR‐Responsive Carbon Dots Orchestrate Skin Wound Healing and Colonic Mucosal Repair via Treg‐Mediated Macrophage Efferocytosis

Advanced Science, EarlyView.
Guided by pharmacophore modeling and molecular docking, aryl hydrocarbon receptor (AHR)‐responsive carbon dots were synthesized. They bind directly to AHR and expand gut‐resident regulatory T (Treg) cells. Treg‐derived C‐C motif chemokine ligand 1 (CCL1) enhances macrophage efferocytosis, creating a pro‐regenetative niche that promotes colonic mucosal ...
Zilu Zhu, Han Zhang, Shuai Lin, Wenqian Zheng, Xin Li, Xiaowei Xu, Ruili Yang   +6 more
wiley   +1 more source

A Modular Synthesis of C5‐Sulfenyl Thiazoles via an Intermolecular Pummerer Rearrangement: An Underexplored Scaffold for Medicinal Chemistry

Angewandte Chemie, EarlyView.
Modular access to underexplored C5‐sulfenyl thiazoles via an intermolecular Pummerer rearrangement is reported. The methodology exhibits a broad functional group tolerance enabling the seamless design of trisubstituted thiazole cores bearing a sulfur handle for further elaboration.
Joe L. Smy, Theo C. Webb, Barnaby W. Greenland, S. Mark Roe, John Spencer, Storm Hassell‐Hart   +5 more
wiley   +2 more sources

Pharmacophore-Aware Dual-View Learning With Bidirectional Cross-Attention for Drug-Drug Interaction Prediction

IEEE Access
Accurate drug-drug interaction (DDI) prediction is critical for ensuring patient safety and guiding clinical decision-making. Existing methods often rely on single-view molecular representations, limiting their ability to capture the complex structural ...
Wenxiao Zhang, Seong Yoon Shin, Hailiang Tang   +2 more
doaj   +1 more source

Relationship between intraocular pressure lowering effect and chemical structure of imidazo[1,2-a]benzimidazole and pyrimido[1,2-a]benzimidazole derivatives

Data in Brief, 2018
This article contains data that relate to the study carried out in the work of Marcus et al. (2018) [1]. Data represent an information about pharmacophore analysis of imidazo[1,2-a]benzimidazole and pyrimido[1,2-a]benzimidazole derivatives and results of
Pavel Vassiliev, Igor Iezhitsa, Renu Agarwal, Adrian Julian Marcus, Alexander Spasov, Olga Zhukovskaya, Vera Anisimova   +6 more
doaj   +1 more source

3D-e-Chem/knime-pharmacophore: v1.0.0

, 2017
<p>KNIME plugin with nodes to convert and align pharmacophores.</p> <p>A pharmacophore is an abstract description of molecular features that are necessary for molecular recognition of a ligand by a biological macromolecule.
Marton Vass, Ross McGuire, Albert J. Kooistra, Chris de Graaf, Stefan Verhoeven   +4 more
core   +1 more source

Molecular Glue Degraders Enhance CAPRIN1‐Dependent Lysosomal Degradation of APP and Reduce Amyloid β in Alzheimer's Disease

Advanced Science, EarlyView.
A new class of lysosome‐directed molecular glue degraders selectively enhance CAPRIN1–APP interactions, driving APP degradation and reducing amyloid‐β production in human neurons and Alzheimer's disease mouse models. This CAPRIN1‐dependent targeted protein degradation strategy reveals a previously unrecognized therapeutic approach for disrupting the ...
Sunghan Jung, Xu Wang, Bin Liu, Raktim Roy, Nancy Jaiswal, Ratan K. Rai, Yuichiro Takagi, Cen Gao, Lifan Zeng, Ho‐Yin Lo, Reagan K. Wohlford, Ryan K. Higgins, Bruce T. Lamb, Anantha Shekhar, Anita C. Bellail, Chunhai Hao   +15 more
wiley   +1 more source