Journal of chemical information and modeling
Nov 12, 2025
Targeted protein degradation (TPD) is an innovative drug discovery approach that leverages small molecules to induce proximity between a protein of interest (POI) and an E3 ubiquitin ligase (E3L) for selective degradation. Among TPD modalities, prote...
Anhydroicaritin (AHI), a chemically characterized prenylated flavonoid, exhibits strong and selective cytotoxicity against estrogen receptor-positive (ER+) breast cancer cells. In this study, we aimed to elucidate its molecular and cellular toxicolog...
The rapid development of machine learning (ML) and deep learning (DL) methods provides new opportunities for innovative drug discovery. While these techniques are widely used in docking organic molecules (drugs) with protein, an evaluation of the per...
Journal of computer-aided molecular design
Nov 8, 2025
The overexpression or activation of C-terminal Src kinase (CSK) has been recognized as a pivotal factor in the progression of hepatocellular carcinoma (HCC), positioning CSK as a promising therapeutic target. Despite this potential, no CSK-specific i...
European journal of medicinal chemistry
Nov 6, 2025
Triple-negative breast cancer (TNBC) is an aggressive subtype of breast cancer with limited treatment options. Wee1 kinase, a critical regulator of the G2/M checkpoint and DNA replication, is a promising therapeutic target. However, dose dependent as...
Lupus nephritis (LN), a severe renal complication of systemic lupus erythematosus (SLE), results from immune abnormalities. Qingre Kasen granules (QS), which have chicory as the main ingredient, play a significant role in treating various inflammator...
Prostate cancer (PCa) pathogenesis involves complex interactions between genetic susceptibility and exposure to endocrine-disrupting chemicals (EDCs). This study aimed to systematically identify key genes linking EDC exposure to PCa using an integrat...
Physical chemistry chemical physics : PCCP
Nov 5, 2025
Protein stability plays a critical role in structural elucidation, enzyme activity, and the storage of protein drugs, where ionic liquids (ILs) have emerged as promising protein stabilizers due to their exceptional biocompatibility and superior solub...
Proceedings of the National Academy of Sciences of the United States of America
Nov 4, 2025
Modeling the conformational heterogeneity of protein-small molecule interactions is important for understanding natural systems and evaluating designed systems but remains an outstanding challenge. We reasoned that while residue-level descriptions of...
Journal of computer-aided molecular design
Nov 4, 2025
Antimicrobial resistance (AMR) remains a global health crisis, necessitating the development of novel therapeutics against multidrug-resistant pathogens. In this study, ten (10) hybrid imine-benzalacetophenone derivatives (7a-7j), incorporating pyrid...
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