SP-DTI: Subpocket-Informed Transformer for Drug-Target Interaction Prediction.

Motivation: Drug-target interaction (DTI) prediction is crucial for drug discovery, significantly reducing costs and time in experimental searches across vast drug compound spaces. While deep learning has advanced DTI prediction accuracy, challenges remain: (i) existing methods often lack generalizability, with performance dropping significantly on unseen proteins and cross-domain settings; (ii) current molecular relational learning often overlooks subpocket-level interactions, which are vital for a detailed understanding of binding sites.

Results: We introduce SP-DTI, a subpocket-informed transformer model designed to address these challenges through: (i) detailed subpocket analysis using the Cavity Identification and Analysis Routine (CAVIAR) for interaction modeling at both global and local levels, and (ii) integration of pre-trained language models into graph neural networks to encode drugs and proteins, enhancing generalizability to unlabeled data.

Efficient Extraction of Phenols from Coal Tar and Preparation of Phenolic Resin-Based Porous Carbon for Advanced Supercapacitor Application.

Developing simple and efficient extraction methods for phenolic substances from coal tar, which facilitate their direct transformation into high-performance electrode materials, holds considerable practical significance. In this study, amide-zinc chloride deep eutectic solvents are employed for efficient phenol extraction. The optimal phenol extraction process is subsequently investigated, and it is found that the robust hydrogen bonding interactions between solvents and phenols significantly enhance extraction efficiency.

Recombinant collagen microneedles for transdermal delivery of antibacterial copper-DNA nanoparticles to treat skin and soft tissue infections.

Skin and soft tissue infections (SSTI) include bacterial infections of the skin, muscles, and connective tissue such as ligaments and tendons. SSTI in patients with immunocompromising diseases may lead to chronic, hard-to-heal infected wounds, resulting in disability, amputation, or even death. To treat SSTI and rebuild the defensive barrier of the skin, here we utilize recombinant type XVII collagen protein (rCol XVII) to construct biodegradable, regenerative collagen microneedles (rCol-MNs) for transdermal delivery of antibacterial agents.

Berberine Improves Glucose and Lipid Metabolism in Obese Mice through the Reduction of IRE1/GSK-3β Axis-Mediated Inflammation.

Introduction: Berberine (BBR) has the characteristics of repressing hyperglycemia, obesity, and inflammation, as well as improving insulin resistance. However, the underlying mechanism remains to be fully understood. This study explores whether BBR regulates inositol requiring enzyme 1 (IRE1)/glycogen synthase kinase 3 beta (GSK-3β) axis to resist obesity-associated inflammation, thereby improving glucolipid metabolism disorders.

Poly (ADP-Ribose) Polymerase 1 Induces Cyclic GMP-AMP Synthase-stimulator of Interferon Genes Pathway Dysregulation to Promote Immune Escape of Colorectal Cancer Cells.

Colorectal cancer (CRC) ranks third globally in cancer incidence and mortality, posing a significant human concern. Recent advancements in immunotherapy are noteworthy. This study explores immune modulation for CRC treatment.