Results 111 to 120 of about 28,587,314 (277)

Combining ligand-based and structure-based drug design in the virtual screening arena

, 2007
The aim of virtual high-throughput screening is the identification of biologically relevant molecules among either tangible or virtual (large) collections of compounds. Likewise, high-throughput screening (HTS) and high-throughput virtual screening (HTVS)
MORO, STEFANO, BACILIERI, MAGDALENA, DEFLORIAN, FRANCESCA   +2 more
core   +1 more source

Age‐Related Lamin B1 Deficiency Activates SLC7A11‐Dependent Disulfidptosis to Impair Osteogenesis via Intercepting Mitochondrial Fission

Advanced Science, EarlyView.
This study reveals that age‐related LMNB1 deficiency in mesenchymal stem cells epigenetically upregulates SLC7A11, triggering actin disulfidptosis and mitochondrial dysfunction. This cascade impairs bone formation in senile osteoporosis. Furthermore, researchers identified the FDA‐approved drug naldemedine as a targeted SLC7A11 inhibitor to reverse ...
Wenhui Yu, Qibo Li, Weihao Zhang, Guan Zheng, Junhua Chen, Yipeng Zeng, Zipeng Xiao, Zibin Chen, Ziqian Liu, Yangfeng Lin, Jiajie Lin, Zepeng Su, Zhongyu Xie   +12 more
wiley   +1 more source

Editorial: Cheminformatics Approaches in Drug Discovery for Neglected Tropical Diseases

Frontiers in Chemistry, 2021
Luciana Scotti, Eugene Muratov, Eugene Muratov, Alejandro Speck-Planche, Marcus T. Scotti   +4 more
doaj   +1 more source

3D Ligand-Based Virtual Screening with Support Vector Machines

, 2011
The author reviews an approach, proposed recently by Mahé, Ralaivola, Stoven, and Vert (2006), for ligand-based virtual screening with support vector machines using a kernel based on the 3D structure of the molecules.
Jean-Philippe Vert
core   +1 more source

Mitochondrial Quality Control in Degenerative Musculoskeletal Diseases: Signaling Networks and Therapeutic Landscapes

Advanced Science, EarlyView.
Mitochondrial quality control (MQC) collapse redefines osteoarthritis, intervertebral disc degeneration, and osteoporosis as disorders of organelle dysfunction. Damaged mitochondria leak mtDNA and metabolites, driving cGAS‐STING inflammation, epigenetic reprogramming, and metabolic memory.
Haiyang Gao, Zhangrong Cheng, Xianglong Chen, Wenbo Wu, Wang Wu, Zimu Yu, Cao Yang, Yukun Zhang   +7 more
wiley   +1 more source

Chemical Inhibition of Pyocyanin Biosynthesis Attenuates Virulence of Pseudomonas aeruginosa

Angewandte Chemie, EarlyView.
Anti‐virulence strategies disarm pathogens rather than killing them directly. A β‐lactone reduces pyocyanin production without affecting growth. Chemical proteomics identified PqsC as the primary target via binding to Cys129. Crystallography revealed the binding mode, and SAR yielded a chloroacetamide inhibitor with improved enzymatic potency and anti ...
Wei Ding, Sebastian R. Borgert, Wulf Blankenfeldt, Stephan A. Sieber   +3 more
wiley   +2 more sources

Ligand-Based Virtual Screening, Molecular Docking, and Molecular Dynamic Simulations of New β-Estrogen Receptor Activators with Potential for Pharmacological Obesity Treatment. [PDF]

Molecules, 2023
Méndez-Álvarez D, Torres-Rojas MF, Lara-Ramirez EE, Marchat LA, Rivera G.   +4 more
europepmc   +1 more source

ZMIZ2–DUX4–LGR5 Signaling Axis Maintains Stemness Properties and Facilitates Docetaxel Resistance in Triple‐Negative Breast Cancer

Advanced Science, EarlyView.
This study identifies ZMIZ2 as a therapeutic target for docetaxel‐resistant triple‐negative breast cancer, sustaining cancer stemness‐associated properties and docetaxel resistance. ZMIZ2 upregulation enhances DUX4‐mediated LGR5 activation through the SWI/SNF components BRG1 and BAF57.
Xueting Gan, Shulei Sun, Ran Hu, Yuheng Feng, Xinhao Wu, Fangqi Liu, Xuyong Lin, Xiupeng Zhang, Xuezhu Rong, Qiang Han   +9 more
wiley   +1 more source

Nebivolol as a Potent TRPM8 Channel Blocker: A Drug-Screening Approach through Automated Patch Clamping and Ligand-Based Virtual Screening. [PDF]

Membranes (Basel), 2022
Jahanfar F, Sadofsky L, Morice A, D'Amico M.   +3 more
europepmc   +1 more source

Ligand-Based Virtual Screening Using Tailored Ensembles: A Prioritization Tool for Dual A2A Adenosine Receptor Antagonists / Monoamine Oxidase B Inhibitors

, 2016
Virtual Screening methodologies have emerged as efficient alternatives for the discovery of new drug candidates. At the same time, ensemble methods are nowadays frequently used to overcome the limitations of employing a single model in ligand-based drug ...
Perez Castillo , Y., Sanchez Rodriguez, A.   +1 more
core   +1 more source