Hemophilia

Advances in Antiviral Drug Development Targeting Viral Proteases.

Viral proteases are critical targets in antiviral drug development due to their essential role in the viral lifecycle and high conservation across viral strains. This review summarizes the recent progress of antiviral drugs based on protease structures, with a focus on the structural characteristics and inhibitor design strategies targeting Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV...

QSAR-Based Strategies for Selective-HDAC6 Inhibitor Development: A Detailed Review.

INTRODUCTION: Histone deacetylase 6 (HDAC6) is a unique class IIb enzyme characterized by dual catalytic domains and predominant cytoplasmic localization, which underlies its involvement in cytoskeletal dynamics, neurodegenerative, and oncogenic pathways. These distinctive features have positioned HDAC6 as an attractive and challenging target for the development of selective inhibitors. METHODS: I...

Two faces of drug repurposing data in machine learning-driven structure-based virtual screening supported by interaction fingerprints.

Ensemble docking is a prominent source of protein-ligand complex structures, which could be conveniently analyzed with interaction fingerprints approa...

Targeting galactose metabolic reprogramming overcomes immunotherapy resistance in KRAS-mutant lung adenocarcinoma: Integrative multi-omics and machine learning approaches.

BACKGROUND: KRAS-mutant lung adenocarcinoma (LUAD) is associated with aggressive phenotypes and therapy resistance, which highlights an urgent need to...

Shiyiwei Shenqi Pian-derived quercetin reactivates apoptosis in clear cell renal cell carcinoma by destabilizing survivin and x-linked inhibitor of apoptosis protein.

BACKGROUND: Clear cell renal cell carcinoma (ccRCC) strongly resists apoptosis via baculoviral inhibitor of apoptosis repeat-containing 5 (BIRC5) and ...

Developing and validating an interpretable machine learning model for predicting postoperative nausea and vomiting in pulmonary resection patients: a retrospective observational study.

BACKGROUND: Postoperative nausea and vomiting (PONV) remains a prevalent complication hindering Enhanced Recovery After Surgery (ERAS) protocols, part...

Integrating machine learning and structure-based simulations to prioritise Z4P as a mutation-resilient IRE1α inhibitor for breast cancer.

Breast cancer is one of the most prevalent and lethal malignancies affecting women globally. The increasing resistance to current therapeutic strategi...

Dihydroberberine regulates the ferroptosis-autophagy positive feedback loop in colorectal cancer by targeting PANX2.

BACKGROUND: Colorectal cancer (CRC) is one of the most common malignancies worldwide and remains a major clinical challenge, underscoring the urgent n...

TransIA: A transformer-based few-shot learning framework for detecting PDE5 inhibitor derivatives.

The proliferation of phosphodiesterase-5 inhibitor (PDE5I) derivatives in food products and environmental samples poses a growing health concern, as t...

SAP18 drives vasculogenic mimicry in esophageal squamous cell carcinoma: a machine learning and multi-omics investigation.

Vasculogenic mimicry (VM), a novel endothelial-independent blood perfusion pathway, is linked to advanced stage and poor prognosis in esophageal squam...

Developing a machine learning model to predict renal function decline within three years using one-year longitudinal data in patients with type 2 diabetes.

AIMS: The increasing prevalence of type 2 diabetes mellitus (T2DM) has led to an increase in diabetic kidney disease (DKD), which is presently a major...

Machine-learning prediction of affinity and epistasis in the bovine pancreatic trypsin inhibitor-chymotrypsin complex.

Protein-protein interactions (PPIs) are shaped by evolutionary pressures that fine-tune binding affinities and drive the epistatic relationships that ...

When artificial intelligence meets musculoskeletal ultrasound in hemophilia.

Discovery of a novel CaMKⅡα inhibitor by machine learning, molecular docking and molecular dynamics simulation.

CaMKIIα is a central regulator of synaptic plasticity and memory, and its pathological overactivation has been strongly linked to neurodegenerative an...

Elucidating the mechanism of taurine in alleviating osteoarthritis progression based on bioinformatics, machine learning algorithm, and experimental validation.

BACKGROUND: Ferroptosis, a form of regulated cell death driven by iron-dependent lipid peroxidation, plays a pivotal role in chondrocyte death and the...

Selective Effects of Backbone Cyclization and Disulfide Bonding as Global Covalent Constraints on the Conformational Ensemble of Sunflower Trypsin Inhibitor-1.

Backbone cyclization and disulfide bonding are key global covalent constraints in many bioactive peptides, yet their individual and combined effects o...

APOBEC mutational signatures predict immune checkpoint inhibitor benefit in TMB-low metastatic NSCLC independent of PD-L1 status.

BACKGROUND: ∼60%-70% of patients with metastatic non-small cell lung cancer (NSCLC) have relatively low tumor mutational burden (TMB), with limited bi...

Evaluation of a Digital Intervention for Monitoring and Improving Medication Adherence Among Real-World e-Consumers of HIV Preexposure Prophylaxis in China: Protocol for a Randomized Controlled Trial.

BACKGROUND: Preexposure prophylaxis (PrEP) is a key biomedical HIV prevention strategy that relies heavily on adherence for optimal effectiveness. In ...

Integrating stemness and epithelial-mesenchymal transition signatures with machine learning identifies RUNX1 as a therapeutic vulnerability in colorectal cancer.

Colorectal cancer (CC) arises from a complex interplay between genetic and epigenetic alterations within the colorectal mucosa, resulting in unchecked...

Predicted protein-protein interactions between sugar beet root maggot trypsins and sugar beet Kunitz trypsin inhibitors using deep learning.

Sugar beet (Beta vulgaris ssp. vulgaris), SB, is one of two plants from which sugar is broadly extracted, annually accounting for 55% of U.S. sugar ($...