AIMC Topic: Molecular Docking Simulation
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Uncovering active ingredients and mechanisms of Pholiota adiposa in the treatment of Alzheimer's disease based on network pharmacology and bioinformatics.
Scientific reports
Jul 31, 2025
Pholiota adiposa is recognized for its health benefits, particularly in Alzheimer's disease (AD), but its molecular mechanism remains elusive. Our study employs network pharmacology and machine learning to uncover its therapeutic potential. We constr...
Integrative network pharmacology and multi-omics reveal anisodamine hydrobromide's multi-target mechanisms in sepsis.
Scientific reports
Jul 31, 2025
Sepsis, marked by hyperinflammation and subsequent immunosuppression, lacks effective phase-specific therapies. Although anisodamine hydrobromide (Ani HBr) reduced 28-day mortality in our prior trial, its mechanisms remained unclear. Here, we integra...
Structure-based virtual screening, molecular docking, and MD simulation studies: An in-silico approach for identifying potential MBL inhibitors.
PloS one
Jul 31, 2025
The global rise of antibiotic-resistant infections has been driven in part by the spread of bacteria producing metallo-β-lactamase (MBL), particularly New Delhi metallo-β-lactamase-1 (NDM-1). Currently, there are no clinically approved inhibitors tar...
Exploring the comorbidity mechanisms of ITGB2 in rheumatoid arthritis and membranous nephropathy through integrated bioinformatics analysis.
Renal failure
Jul 23, 2025
BACKGROUND: Patients with rheumatoid arthritis (RA) are more likely to comorbid renal diseases, with membranous nephropathy (MN) being the most common. This study aimed to explore the common pathogenesis between RA and MN using integrated bioinformat...
Integrating bulk and single cell sequencing data to identify prognostic biomarkers and drug candidates in HBV associated hepatocellular carcinoma.
Scientific reports
Jul 18, 2025
Hepatitis B virus (HBV) infection is a major driver of hepatocellular carcinoma (HCC), yet the mechanisms by which HBV triggers HCC and how it interacts with the immune system remain largely undefined. In this study, 53 immune-related key genes invol...
Shared pathogenic mechanisms linking obesity and idiopathic pulmonary fibrosis revealed by bioinformatics and in vivo validation.
Scientific reports
Jul 17, 2025
Previous studies have suggested a potential correlation between obesity and idiopathic pulmonary fibrosis (IPF). This study aimed to elucidate pathogenic pathways connecting obesity and IPF and identify diagnostic biomarkers for obesity-related pulmo...
Identification of CTSK as a TLR-related critical biomarker in liver cirrhosis via integrative bioinformatics and pathological characterization.
Scientific reports
Jul 17, 2025
Liver cirrhosis (LC) is a common chronic disease worldwide with a poor prognosis, and its pathogenesis has not been fully elucidated. Toll-like receptors (TLRs) are crucial in LC progression. Here, we identified TLR-related genes, providing novel ins...
Integrated machine learning and deep learning-based virtual screening framework identifies novel natural GSK-3β inhibitors for Alzheimer's disease.
Journal of computer-aided molecular design
Jul 16, 2025
Alzheimer's disease (AD) is a progressive neurodegenerative disorder lacking effective therapies. Glycogen synthase kinase-3β (GSK-3β), a key regulator of Aβ aggregation and Tau hyperphosphorylation, has emerged as a promising therapeutic target. Her...
Harnessing AlphaFold to reveal hERG channel conformational state secrets.
eLife
Jul 14, 2025
To design safe, selective, and effective new therapies, there must be a deep understanding of the structure and function of the drug target. One of the most difficult problems to solve has been the resolution of discrete conformational states of tran...
CoBdock-2: enhancing blind docking performance through hybrid feature selection combining ensemble and multimodel feature selection approaches.
Journal of computer-aided molecular design
Jul 13, 2025
Identifying orthosteric binding sites and predicting small molecule affinities remains a key challenge in virtual screening. While blind docking explores the entire protein surface, its precision is hindered by the vast search space. Cavity detection...
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