AIMC Topic: Molecular Docking Simulation

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Quercetagetin alleviates ischemic stroke injury by preserving macrophage/microglia homeostasis via inhibiting ACP5.

Phytomedicine : international journal of phytotherapy and phytopharmacology
BACKGROUND: The proinflammatory response triggered by macrophages/microglia plays a crucial role in the prognosis of acute ischemic stroke (AIS). Identifying novel targets to regulate the homeostasis of these cells is essential. Developing therapeuti...

Precision in Predicting Protein-Nucleic Acid Complexes: Establishing a Benchmark Data Set and Comparative Metrics.

Journal of chemical information and modeling
Protein-nucleic acid interactions are fundamental to biological processes and biotechnology, yet their computational prediction lags behind protein structure or protein-protein interaction modeling. This study introduces ProNASet, a benchmark data se...

HLX and SLC25A20: Immunologic regulators bridging ankylosing spondylitis and uveitis via multi-omics integration and machine learning.

PloS one
BACKGROUND: Ankylosing spondylitis (AS), a chronic inflammatory disorder affecting axial joints, is frequently complicated by uveitis. However, the molecular mechanisms linking AS to secondary uveitis remain poorly understood.

Integrative multi-omics identifies S100A8/IGFBP5/CTSK/S100P as dual diagnostic biomarkers and therapeutic targets in Crohn's disease: from computational discovery to preclinical validation.

International immunopharmacology
Crohn's disease (CD) is a chronic inflammatory bowel condition that significantly impairs patients' quality of life. With no cure currently available, the need to discover novel biomarkers and develop effective therapeutic strategies is paramount. Th...

Curcumenol exerts anti-pulmonary fibrosis effects through modulation of the immune signature target SPP1: based on comprehensive bioinformatics and experiments validation.

International immunopharmacology
BACKGROUND: The efficacy of Curcuma wenyujin (C. wenyujin) volatile oil components in the treatment of lung diseases, including pulmonary fibrosis (PF), is gradually being recognized. However, the anti-PF potential and underlying mechanisms of curcum...

Hierarchical AF2RAVE for Multiconformation Virtual Screening Targeting S100 Ca-Binding Proteins.

Journal of chemical theory and computation
Protein function is driven by transitions between metastable conformations, many of which are not conserved across homologues, offering opportunities for selective drug design. Accurately modeling both backbone and side chain metastability, and gener...

Uncovering key biomarkers, potential therapeutic targets and development of deep learning model in heart failure.

PloS one
Heart failure (HF) represents a significant public health concern, characterized by elevated rates of mortality and morbidity. Recent advancements in gene sequencing technologies have led to the identification of numerous genes associated with heart ...

Machine learning-based transcriptomic analysis identifies candidate genes in sepsis-induced coagulopathy and explores the immunomodulatory potential of baicalein.

Human genomics
BACKGROUND: Sepsis is a major contributor to high morbidity and mortality, often leading to coagulation disorders (CD) in affected individuals. Baicalein, a natural compound with well-established anti-inflammatory properties, shows promise as a poten...

Chemical Space Exploration and Reinforcement Learning for Discovery of Novel Benzimidazole Hybrid Antibiotics.

Journal of chemical information and modeling
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...