AIMC Topic: Molecular Docking Simulation
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Identification of lipid metabolism related immune markers in atherosclerosis through machine learning and experimental analysis.
Frontiers in immunology
Feb 25, 2025
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...
Recent advances in AI-driven protein-ligand interaction predictions.
Current opinion in structural biology
Feb 24, 2025
Structure-based drug discovery is a fundamental approach in modern drug development, leveraging computational models to predict protein-ligand interactions. AI-driven methodologies are significantly improving key aspects of the field, including ligan...
SERPINA3: A Novel Therapeutic Target for Diabetes-Related Cognitive Impairment Identified Through Integrated Machine Learning and Molecular Docking Analysis.
International journal of molecular sciences
Feb 24, 2025
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...
Compact Assessment of Molecular Surface Complementarities Enhances Neural Network-Aided Prediction of Key Binding Residues.
Journal of chemical information and modeling
Feb 21, 2025
Predicting interactions between proteins is fundamental for understanding the mechanisms underlying cellular processes, since protein-protein complexes are crucial in physiological conditions but also in many diseases, for example by seeding aggregat...
The Mechanism of Bisphenol S-Induced Atherosclerosis Elucidated Based on Network Toxicology, Molecular Docking, and Machine Learning.
Journal of applied toxicology : JAT
Feb 20, 2025
The increasing prevalence of environmental pollutants has raised public concern about their potential role in diseases such as atherosclerosis (AS). Existing studies suggest that chemicals, including bisphenol S (BPS), may adversely affect cardiovasc...
Identification of potent phytochemicals against Magnaporthe oryzae through machine learning aided-virtual screening and molecular dynamics simulation approach.
Computers in biology and medicine
Feb 17, 2025
Magnaporthe oryzae stands as a notorious fungal pathogen responsible for causing devastating blast disease in cereals, leading to substantial reductions in grain production. Despite the usage of chemical fungicides to combat the pathogen, their effec...
Identification of benzo(a)pyrene-related toxicological targets and their role in chronic obstructive pulmonary disease pathogenesis: a comprehensive bioinformatics and machine learning approach.
BMC pharmacology & toxicology
Feb 17, 2025
BACKGROUND: Chronic obstructive pulmonary disease (COPD) pathogenesis is influenced by environmental factors, including Benzo(a)pyrene (BaP) exposure. This study aims to identify BaP-related toxicological targets and elucidate their roles in COPD dev...
A semiempirical and machine learning approach for fragment-based structural analysis of non-hydroxamate HDAC3 inhibitors.
Biophysical chemistry
Feb 15, 2025
Interest in HDAC3 inhibitors (HDAC3i) for pharmacological applications outside of cancer is growing. However, concerns regarding the possible mutagenicity of the commonly used hydroxamates (zinc-binding groups, ZBGs) are also increasing. Considering ...
Cloning, Characterization, and Computer-Aided Evolution of a Thermostable Laccase of the DUF152 Family From Klebsiella michiganensis.
Proteins
Feb 14, 2025
Bacterial laccases exhibit relatively high optimal reaction temperatures and possess a broad substrate spectrum, thereby expanding the range of potential applications for laccase enzymes. This study aims to investigate the molecular evolution of bact...
Discovery of TRPV4-Targeting Small Molecules with Anti-Influenza Effects Through Machine Learning and Experimental Validation.
International journal of molecular sciences
Feb 6, 2025
Transient receptor potential vanilloid 4 (TRPV4) is a calcium-permeable cation channel critical for maintaining intracellular Ca homeostasis and is essential in regulating immune responses, metabolic processes, and signal transduction. Recent studies...
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