This study aims to identify potential DYRK1A inhibitors from a curated database and utilize a QSAR model to predict the bioactivity of drug compounds in inhibiting the enzyme involved in tau protein oligomerization, a key process in AD pathology. 192...
Journal of chemical information and modeling
Aug 27, 2025
Benzimidazole hybrids are promising antibacterial agents, but the growing problem of antibiotic resistance has led to the necessity of developing novel compounds with enhanced antimicrobial activity. This study utilizes AI methods to generate new ant...
Perioperative neurocognitive disorders (PND) are linked to neuroinflammation, a key factor in hypertension, but their causal relationship is underexplored. This study aims to investigate whether hypertension is a risk factor for PND, identify related...
BACKGROUND: CDK4/6 inhibitors plus aromatase inhibitors (AI) significantly improve the therapeutic effect of initial treatment for HR + /HER2- advanced breast cancer. However, there is a lack of head-to-head randomized controlled trials involving the...
Journal of biomolecular structure & dynamics
Dec 22, 2023
The Adenosine A receptor (AAR) is considered a novel potential target for the immunotherapy of cancer, and AAR antagonists have an inhibitory effect on tumor growth, proliferation, and metastasis. In our previous studies, we identified a class of ben...
Ternary cyclodextrin (CD) complexes (drug/CD/polymer) can effectively improve the solubility of water-insoluble drugs with large size than binary CD formulations. However, ternary formulations are screened by a trial-and-error approach, which is labo...
The in vitro micronucleus assay is a globally significant method for DNA damage quantification used for regulatory compound safety testing in addition to inter-individual monitoring of environmental, lifestyle and occupational factors. However, it re...
International journal of molecular sciences
Mar 26, 2021
Molecular spectroscopy has been widely used to identify pesticides. The main limitation of this approach is the difficulty of identifying pesticides with similar molecular structures. When these pesticide residues are in trace and mixed states in pla...
BACKGROUND: The main challenge in cancer research is the identification of different omic variables that present a prognostic value and personalised diagnosis for each tumour. The fact that the diagnosis is personalised opens the doors to the design ...
Interdisciplinary sciences, computational life sciences
Sep 4, 2019
BACKGROUND: Computational prediction of inhibition efficiency (IE) for inhibitor molecules is a crucial supplementary way to design novel molecules that can efficiently inhibit corrosion onto metallic surfaces.
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