Predicting Protein-Ligand Binding Affinity Using Fusion Model of Spatial-Temporal Graph Neural Network and 3D Structure-Based Complex Graph.

The investigation of molecular interactions between ligands and their target molecules is becoming more significant as protein structure data continues to develop. In this study, we introduce PLA-STGCNnet, a deep fusion spatial-temporal graph neural network designed to study protein-ligand interactions based on the 3D structural data of protein-ligand complexes. Unlike 1D protein sequences or 2D ligand graphs, the 3D graph representation offers a more precise portrayal of the complex interactions between proteins and ligands.

Ensemble of local and global information for Protein-Ligand Binding Affinity Prediction.

Accurately predicting protein-ligand binding affinities is crucial for determining molecular properties and understanding their physical effects. Neural networks and transformers are the predominant methods for sequence modeling, and both have been successfully applied independently for protein-ligand binding affinity prediction. As local and global information of molecules are vital for protein-ligand binding affinity prediction, we aim to combine bi-directional gated recurrent unit (BiGRU) and convolutional neural network (CNN) to effectively capture both local and global molecular information.

NoiseMol: A noise-robusted data augmentation via perturbing noise for molecular property prediction.

Simplified Molecular-Input Line-Entry System (SMILES) is one of a widely used molecular representation methods for molecular property prediction. We conjecture that all the characters in the SMILES string of a molecule are essential for making up the molecules, but most of them make little contribution to determining a particular property of the molecule. Therefore, we verified the conjecture in the pre-experiment.

Comparison of the effects of nimodipine and deferoxamine on brain injury in rat with subarachnoid hemorrhage.

Subarachnoid hemorrhage (SAH) may lead to brain atrophy and cognitive dysfunction. This study aimed to compare the efficacy of nimodipine and deferoxamine on these sequelae of SAH. A rat model of SAH was established by the double-hemorrhage method.

Brain structure alterations and cognitive impairment following repetitive mild head impact: An in vivo MRI and behavioral study in rat.

Mild traumatic brain injury (mTBI) or concussion is a common health issue. Several people repeatedly experience head impact milder than that causing concussion. The present study aimed to confirm the effects of such repeated impact on the brain structure and cognitive abilities.

Synthesis of 3-acyloxyxanthone derivatives as α-glucosidase inhibitors: A further insight into the 3-substituents' effect.

Considerable interest has been attracted in xanthone and its derivatives because of their important biological activities. In this paper, a series of novel 3-arylacyloxyxanthone derivatives 2a-p were synthesized and evaluated for their biological activities toward α-glucosidase. In comparison to the parent 1,3-dihydroxylxanthone 1a, 3-arylacyloxy derivatives 2a-p with additional aromatic ester groups at 3-position show up to 13.

Cerebral vasospasm and corticospinal tract injury induced by a modified rat model of subarachnoid hemorrhage.

Objective: Double-hemorrhage rat models of subarachnoid hemorrhages (SAH) are most effective at simulating delayed cerebral vasospasms (CVS). The present study modified the models to minimize additional trauma and investigated injury of the corticospinal tract (CST) using diffusion tensor imaging (DTI).

Methods: On the first day, 0.

Analysis of protein-protein interaction network and functional modules on primary osteoporosis.

Background: Primary osteoporosis is an age-related disease, and the main cause of this disease is the failure of bone homeostasis. Previous studies have shown that primary osteoporosis is associated with gene mutations.To explore the functional modules of the PPI (protein-protein interaction) network of differentially expressed genes (DEGs), and the related pathways participating in primary osteoporosis.

Entecavir plus adefovir rescue therapy for chronic hepatitis B patients after multiple treatment failures in real-life practice.

Aim: To evaluate the efficacy and safety of Entecavir (ETV) plus adefovir (ADV) for chronic hepatitis B (CHB) patients after multiple nucleos(t)ide analogue (NAs) failure treatment.

Methods: Hepatitis B e antigen (HBeAg)-positive patients who had a suboptimal response or developed resistance to two or more previous NAs treatments were included, and all subjects were treated with ETV in combination with ADV for ≥ 24 months. Complete virologic response (CVR) was defined as an undetectability of serum hepatitis B virus (HBV) DNA level during treatment.

Gold-mediated selective cysteine modification of peptides using allenes.

A new approach for selective modification of cysteine-containing peptides through gold-mediated oxidative allene-thiol coupling reaction in aqueous medium is developed.

Gold-catalyzed amide synthesis from aldehydes and amines in aqueous medium.

An efficient gold-catalyzed amide synthesis from aldehydes and amines in aqueous medium under mild reaction conditions has been developed.

Multifunctional bioconjugation by Morita-Baylis-Hillman reaction in aqueous medium.

An efficient approach for modular assembly of multifunctional bioconjugates from oligosaccharides, peptides and proteins with fluorescent probes/affinity tags based on Morita-Baylis-Hillman (MBH) reaction in aqueous medium has been developed.

Gold-mediated bifunctional modification of oligosaccharides via a three-component coupling reaction.

An efficient modular approach for single-site incorporation of two independent functionalities (amines and alkynes) into aldehyde-containing oligosaccharides concurrently by using a one-pot gold-mediated three-component coupling reaction in aqueous medium under mild conditions has been developed.

Toward potent α-glucosidase inhibitors based on xanthones: a closer look into the structure-activity correlations.

A series of novel xanthone derivatives 6-16 having non-coplanar and flexible structures were synthesized as potent α-glucosidase inhibitors. Biological evaluation indicated that compounds 6-12 bearing one or two naphthol moieties exhibited up to 30-fold enhanced activities compared with their corresponding parent compounds 2-5, whereas compounds 13-16 bearing one dihydroxylnaphthalenyl group showed decreased activities compared with their corresponding analogs 6-9 having one naphthol group. Among them, compounds 7-8, 10-12 and 15 were more active than 1-deoxynojirimycin, a well-known inhibitor for α-glucosidase.

Morphological evidence for existence of IL-6 receptor alpha in the glomus cells of rat carotid body.

The carotid body (CB) senses changes in arterial blood PO2 and modulates respiratory movement. It is generally accepted that the dopaminergic type I cells in the CB are chemoreceptors. However, it has not been clarified whether the carotid body has the ability to perceive the stimulation of proinflammatory cytokines.

Extravasation of blood-borne immunoglobulin G through blood-brain barrier during adrenaline-induced transient hypertension in the rat.

The effect of transient hypertension on blood-brain barrier (BBB) permeability, particularly on extravasation of immunoglobulin G (IgG), has not been fully understood. In the present experiment, we investigated the time course of endogenous albumin and IgG extravasation through BBB and the localization of extravasated IgG in brain parenchyma during adrenaline(AD)-induced transient hypertension in the rat by using Evans blue fluorescence, immunohistochemistry, and Western blot. The results showed that a bolus injection of AD (10 microg/kg) induced a transient elevation of arterial pressure lasting about 1 min.

[The effect of copolymer-1 on the apoptosis and the IL-6R expression of the retinal ganglion cells in chronic elevated intraocular pressure rat model].

Aim: To observe the effect of autoimmune response induced by copolymer-1 (COP-1) on apoptosis of retinal ganglion cells (RGCs) and IL-6R expression on the RGCs in chronic elevated intraocular pressure (EIOP) rat models.

Methods: Thirty SD rats were randomly divided into 3 groups, namely normal control group, mock-immunized EIOP group and COP-1-immunized EIOP group. Cauterization of episcleral vein was used to set up rat's EIOP model.