BACKGROUND: Atherosclerosis is a significant contributor to cardiovascular disease, and conventional diagnostic methods frequently fall short in the timely and accurate detection of early-stage atherosclerosis. Abnormal lipid metabolism plays a criti...
International journal of molecular sciences
40076742
Alzheimer's disease (AD) is a progressive neurodegenerative disorder characterized by a gradual decline in cognitive function. Currently, there are no effective treatments for this condition. Medicine food homology plants have gained increasing atten...
International journal of molecular sciences
40076571
Diabetes-related cognitive impairment (DCI) is a severe complication of type 2 diabetes mellitus (T2DM), with limited understanding of its molecular mechanisms hindering effective therapeutic development. This study identified SERPINA3 as a potential...
Journal of molecular graphics & modelling
40112531
PI3KC2α is a lipid kinase associated with cancer metastasis and thrombosis. In this study, we present a novel computational workflow integrating structure-based pharmacophore modeling, machine learning (ML), and molecular dynamics (MD) simulations to...
BACKGROUND: Within the past two decades, high-profile cases of melamine (MA) exposure have raised significant toxicological concerns, particularly regarding food adulteration. While widely used as a fundamental organic chemical intermediate in variou...
Journal of chemical information and modeling
40084909
Ischemic stroke's complex pathophysiology demands therapeutic approaches targeting multiple pathways simultaneously, yet current treatments remain limited. We developed an innovative drug discovery pipeline combining a deep learning approach with exp...
The accelerating growth of make-on-demand chemical libraries provides unprecedented opportunities to identify starting points for drug discovery with virtual screening. However, these multi-billion-scale libraries are challenging to screen, even for ...
The bacterial cell wall is crucial for maintaining the integrity of bacterial cells. UDP-N-acetylglucosamine 1-carboxyethylene transferase (MurA) is an important enzyme involved in bacterial cell wall synthesis. Therefore, it is an important target f...
Even with the significant advances of AlphaFold-Multimer (AF-Multimer) and AlphaFold3 (AF3) in protein complex structure prediction, their accuracy is still not comparable with monomer structure prediction. Efficient and effective quality assessment ...
Indole derivatives have demonstrated significant potential as anticancer agents; however, the complexity of their structure-activity relationships and the high dimensionality of molecular descriptors present challenges in the drug discovery process. ...