Journal of computer-aided molecular design
Nov 4, 2025
Mycobacterium tuberculosis (Mtb) continues to be one of the major contributors to the global burden of infectious diseases. Many drugs used in the current treatment regime have fallen prey to the puzzling phenomenon of antimicrobial resistance. Despi...
Journal of agricultural and food chemistry
Nov 3, 2025
Traditional agricultural urease inhibitors encounter a low inhibition efficiency and a short duration of action. Therefore, the typical traditional urease inhibitor -butylthiophosphoric acid triamide (NBPT) was modified by molecular docking and molec...
Journal of chemical information and modeling
Oct 31, 2025
Accurate in silico prediction of protein-ligand binding affinity is essential for efficient hit identification in large molecular libraries. Commonly used structure-based methods such as docking often fail to rank compounds effectively, and free ener...
This study aims to develop a comprehensive strategy to investigate whether the integration of ultra-high pressure (UHP)-assisted enzymatic hydrolysis with machine learning and molecular docking can effectively identify salty peptides (SPs) from Litop...
Cancer diagnosis at an early stage is crucial for improving overall health outcomes. However, existing cancer diagnostic techniques are mostly invasive and tend to identify the disease only in its advanced stages. MicroRNAs (miRNAs), which are small ...
Marine biotechnology (New York, N.Y.)
Oct 30, 2025
Antimicrobial resistance is a serious threat to global public health and requires new therapeutic approaches. Antimicrobial peptides (AMP) are recognized as promising candidates to address antimicrobial resistance. AMP can disrupt cell membranes by i...
Diabetic kidney disease (DKD), the leading cause of end-stage kidney disease worldwide, demands deeper molecular characterization to improve clinical management. This study employed an integrated multi-omics approach to identify stage-specific biomar...
Plant foods for human nutrition (Dordrecht, Netherlands)
Oct 29, 2025
Quinoa (Chenopodium quinoa Willd.) is a valuable source of bioactive compounds with therapeutic potential, including peptides, saponins, and polyphenols. In recent years, in silico tools have emerged as key strategies for predicting, characterizing, ...
Journal of computer-aided molecular design
Oct 24, 2025
Ulcerative colitis (UC) is a chronic inflammatory bowel disease with a complex pathogenesis and limited treatment options. Recently, necroptosis has been found to play a significant role in UC. This study aimed to investigate necroptosis-related mech...
Non-small cell lung cancer (NSCLC) remains a major health challenge worldwide, mainly due to the lack of effective early diagnostic biomarkers. Exosome-related genes have recently emerged as potential diagnostic markers due to their roles in tumor pr...
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