GTE-PPIS: a protein-protein interaction site predictor based on graph transformer and equivariant graph neural network.

Protein-protein interactions (PPIs) play a critical role in cellular functions, which are essential for maintaining the proper physiological state of organisms. Therefore, identifying PPI sites with high accuracy is crucial. Recently, graph neural networks (GNNs) have achieved significant progress in predicting PPI sites, but there is still potential for further enhancement.

SMFF-DTA: using a sequential multi-feature fusion method with multiple attention mechanisms to predict drug-target binding affinity.

Background: Drug-target binding affinity (DTA) prediction can accelerate the drug screening process, and deep learning techniques have been used in all facets of drug research. Affinity prediction based on deep learning methods has proven crucial to drug discovery, design, and reuse. Among these, the sequence-based approach using 1D sequences of drugs and targets as inputs typically results in the loss of structural information, whereas the structure-based method frequently results in increased computing costs due to the intricate structure of the molecule graph.

MHTAPred-SS: A Highly Targeted Autoencoder-Driven Deep Multi-Task Learning Framework for Accurate Protein Secondary Structure Prediction.

Accurate protein secondary structure prediction (PSSP) plays a crucial role in biopharmaceutics and disease diagnosis. Current prediction methods are mainly based on multiple sequence alignment (MSA) encoding and collaborative operations of diverse networks. However, existing encoding approaches lead to poor feature space utilization, and encoding quality decreases with fewer homologous proteins.

Magnetic MOF composites for the electrocatalysis and biosensing of dopamine released from living cells.

Metal-organic frameworks (MOFs) with fit ligands and metals can be integrated into electrochemical biosensors for the detection of various biomolecules. In this study, we have synthesized novel magnetic MOF composites as electrocatalysts and constructed a novel biosensor for electrochemical detection of dopamine. The composites named FeO@ZIF-8@AuNPs-COOH are synthesized through layer-by-layer assembly.

Light-Driven Photocatalyst-Free Synthesis of β, δ-Functionalized Ketones from Aldehydes.

The synthesis of ketones has been a long focus of chemistry research, on account of its unique reactivity. Herein, we report a simple light-driven photocatalyst-free synthesis of β, δ-functionalized ketones from aldehydes, using inexpensive and commercially abundant feedstock chemicals. This reaction is enabled by the direct acyl radical generation via hydrogen atom transfer and the subsequent radical addition process, avoiding the need for prefunctionalized substrates and organometallic reagent.

Light-Driven Three-Component Carbonylation of Aryl Halides Using Abundant Metal Carbonyl.

Carbonyl compounds are widely found in various pharmaceutical intermediates and synthetic precursors. Herein we report a simple light-driven three-component aryl halide process for synthesizing a variety of carbonylation products, utilizing Co(CO) as an abundant solid carbonyl source, in good to excellent yields. The products can easily be subjected to further functionalization in synthesis.

Insight into the absorption and migration of polystyrene nanoplastics in Eichhornia crassipes and related photosynthetic responses.

Nanoplastics, as emerging contaminants are being released into aquatic environments with their increasing applications, and induce potential hazards to aquatic ecosystem. In this work, we investigated the removal process of polystyrene nanoparticles (PS NPs) by Eichhornia crassipes and the related photosynthetic responses of E. crassipes.

Synthesis of Difluoromethylated Pyrazoles by the [3 + 2] Cycloaddition Reaction of Difluoroacetohydrazonoyl Bromides.

As novel and efficient difluoromethyl building blocks, difluoroacetohydrazonoyl bromides have been synthesized for the first time. The synthetic utility of this reagent for the construction of difluoromethyl organic compounds is demonstrated by their effective regioselective [3 + 2] cycloaddition reactions with ynones, alkynoates, and ynamides. The reactions provide a novel and efficient protocol to access difluoromethyl-substituted pyrazoles in good to excellent yields.

A single molecular fluorescent probe for selective and sensitive detection of nitroaromatic explosives: A new strategy for the mask-free discrimination of TNT and TNP within same sample.

A simple naphthalene based fluorescent probe was first time reported as dual sensing of 2,4,6-trinitrotolune (TNT) and 2,4,6-trinitrophenol (TNP) by distinguishable changes in both solution color change and fluorescence within same sample without any mask agent. Upon addition of TNT and TNP, the strong emission quenching at 412nm and a new emission band at 530nm was observed, respectively. In addition, the sensing mechanism was evaluated by DFT calculations by Gaussian 09 software.