Results 71 to 80 of about 13,822,676 (240)

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-based virtual screening approach for identification of potent natural modulatory compounds of human Toll-like receptor 7

, 2019
Toll-like receptor 7 (TLR7) is a transmembrane glycoprotein playing very crucial role in the signaling pathways involved in innate immunity and has been demonstrated to be useful in fighting against infectious disease by recognizing viral ssRNA ...
Upendra Nath Dwivedi (7390766), Preeti Bajpai (580151), Chhedi Lal Gupta (7390763), Salman Akhtar (6247319), Mohd. Babu Khan (6247316), Dinakara Rao Ampasala (4520059)   +5 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

Dual‐Target Nectin‐4/FAP Heterobivalent Probe 68Ga/177Lu‐FZ‐NF‐1 for Triple‐Negative Breast Cancer: Preclinical Theranostic Evaluation and First‐in‐Human Translation

Advanced Science, EarlyView.
A novel hetero‐bivalent agent, 68Ga/177Lu‐FZ‐NF‐1, concurrently targets Nectin‐4 and FAP in triple‐negative breast cancer. It yields significant preclinical tumor regression and clinically identifies additional metastatic lesions missed by 18F‐FDG PET, demonstrating promising theranostic potential for personalized management.
Ye Li, Li Sun, Xiaoyu Pan, Shuyi Lin, Dongliang Wang, Jianping Zhang, Fengshuang Qiu, Bin Zhu, Lingzhou Zhao, Fengsheng Zhang, Liyan Bai, Bingxin Gu, Xiaoping Xu, Shaoli Song   +13 more
wiley   +1 more source

QPHAR: quantitative pharmacophore activity relationship: method and validation

Journal of Cheminformatics, 2021
QSAR methods are widely applied in the drug discovery process, both in the hit‐to‐lead and lead optimization phase, as well as in the drug-approval process.
Stefan M. Kohlbacher, Thierry Langer, Thomas Seidel   +2 more
doaj   +1 more source

The MoSR‐MoDde1 Regulatory Axis: A Novel Determinant of DMI Sensitivity and a Target for Sustainable Rice Blast Control

Advanced Science, EarlyView.
The transcription factor MoSR governs DMI fungicide sensitivity in Magnaporthe oryzae through dual regulation of ergosterol biosynthesis and the detoxification enzyme MoDde1. Targeting MoDde1 via a small‐molecule inhibitor or host‐induced gene silencing enhances DMI efficacy against rice blast, offering a sustainable disease management strategy ...
Fan‐Zhu Meng, Wen‐Kai Wei, Meng‐Yao Wu, Min‐Zheng Cai, Yu‐Fu Wang, Li Zhao, Shuai Meng, Liang‐Fen Yin, Guido Schnabel, Wei‐Xiao Yin, Chao‐Xi Luo   +10 more
wiley   +1 more source

Pharmacophore-Based Machine Learning Model To Predict Ligand Selectivity for E3 Ligase Binders

E3 ligases are enzymes that play a critical role in ubiquitin-mediated protein degradation and are involved in various cellular processes. Pharmacophore analysis is a useful approach for predicting E3 ligase binding selectivity, which involves ...
Philip Gribbon (2918297), Reagon Karki (7491596), Yojana Gadiya (12153037), Andrea Zaliani (10292722)   +3 more
core   +1 more source

Accelerating Primary Screening of USP8 Inhibitors from Drug Repurposing Databases with Tree‐Based Machine Learning

Advanced Intelligent Discovery, EarlyView.
This study introduces a tree‐based machine learning approach to accelerate USP8 inhibitor discovery. The best‐performing model identified 100 high‐confidence repurposable compounds, half already approved or in clinical trials, and uncovered novel scaffolds not previously studied. These findings offer a solid foundation for rapid experimental follow‐up,
Yik Kwong Ng, Sharon Ai Er Lam, Wei Chun Lim, Hannah Hui Min Toh, Shi Jun Ang   +4 more
wiley   +1 more source

Identification of Novel Src Inhibitors: Pharmacophore-Based Virtual Screening, Molecular Docking and Molecular Dynamics Simulations

Molecules, 2020
Src plays a crucial role in many signaling pathways and contributes to a variety of cancers. Therefore, Src has long been considered an attractive drug target in oncology.
Yi Zhang, Ting-jian Zhang, Shun Tu, Zhen-hao Zhang, Fan-hao Meng   +4 more
doaj   +1 more source

Pharmacophore-based virtual screening, molecular docking and molecular dynamics simulation for identification of potential ERK inhibitors

, 2023
As the downstream component of the mitogen-activated protein kinases (MAPK) pathway, the extracellular signal-regulated kinase (ERK) is responsible for phosphorylating a broad range of substrates in cell proliferation, differentiation, and survival ...
Mi Zhang (42795), Yafeng Tian (8613102), Hua Hou (1751110), Panpan Heng (5899574), Baoshan Wang (1667401)   +4 more
core   +1 more source