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
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
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
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
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
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...

Integration of pre-trained GRU and molecular docking for virtual screening of quinoa seed derived ACE inhibitory peptides: An innovative prediction strategy.

Food chemistry
Recent developments in AI, particularly deep learning, are sparking a revolution in bioactive peptide discovery. This study introduced a pretrained Gated Recurrent Unit model (Pre-GRU) to predict the IC values of ACE inhibitory peptides derived from ...

Shared pathogenic mechanisms linking obesity and idiopathic pulmonary fibrosis revealed by bioinformatics and in vivo validation.

Scientific reports
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
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
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...

ML-based prediction to experimental validation: Development of dihydroquinazoline based multi-potent ligands as anti-Alzheimer's agents.

Computers in biology and medicine
Alzheimer's disease (AD) is a multifactorial neurological disorder accounting for the cognitive decline in the patients. The disease is linked to numerous pathological factors including hyperactivation of acetylcholinesterase (AChE) and monoamine oxi...