MTGGF: A Metabolism Type-Aware Graph Generative Model for Molecular Metabolite Prediction.

Metabolism in vivo turns small molecules (e.g., drugs) into metabolites (new molecules), which brings unexpected safety issues in drug development.

Safety of perioperative intravenous different doses of dexamethasone in primary total joint arthroplasty: a retrospective large-scale cohort study.

Purpose: Perioperative intravenous different doses of dexamethasone (DEX) can realize effective clinical outcomes in total joint arthroplasty (TJA). However, the effect of different DEX doses on readmission rates and postoperative complications remains unclear.

Methods: We retrospectively analyzed patients who underwent primary TJA between December 2012 and October 2020.

Comprehensive detection and dissection of interlineage recombination events in the SARS-CoV-2 pandemic.

The global prevalence of the XBB lineage presents a formidable challenge posed by the recombinant SARS-CoV-2 virus. The understanding of SARS-CoV-2's recombination preference assumes utmost significance in predicting future recombinant variants and adequately preparing for subsequent pandemics. Thus, an urgent need arises to establish a comprehensive landscape concerning SARS-CoV-2 recombinants worldwide and elucidate their evolutionary mechanisms.

The effect of a split-dose intravenous dexamethasone and a single high-dose on postoperative blood glucose after total joint arthroplasty: a randomized double-blind placebo-controlled trial.

Background: In patients undergoing total joint arthroplasty (TJA), the administration of dexamethasone may contribute to perioperative blood glucose (BG) disturbances, potentially resulting in complications, even in patients without diabetes. This study aimed to demonstrate the impact of different administration regimens of dexamethasone in postoperative BG levels.

Methods: In this randomized, controlled, double-blind trial, 136 patients without diabetes scheduled for TJA were randomly assigned to three groups: two perioperative saline injections (Group A, placebo); a single preoperative injection of 20 mg dexamethasone and a postoperative saline injection (Group B), and two perioperative injections of 10 mg dexamethasone (Group C).

-ester-substituted diaryliodonium salts enabled regioselective arylocyclization of naphthols toward 3,4-benzocoumarins.

Cyclic annulation involving diaryliodonium salts is an efficient tool for the construction of two or more chemical bonds in a one-pot process. -functionalized diaryliodonium salts have showcased distinct reactivity in the exploration of benzocyclization or arylocyclization. With this strategy of -ester-substituted diaryliodonium salts, herein, we utilized a copper catalyst to activate the C-I bond of diaryliodonium salts in the generation of aryl radicals, thus resulting in an annulation reaction with naphthols and substituted phenols.

Effects of Dexamethasone on Postoperative Glycemic Control in Patients After Primary Total Joint Arthroplasty: A Randomized Double-Blind Controlled Trial.

Background: In patients undergoing total joint arthroplasty, the use of dexamethasone (DEX) may cause perioperative blood glucose (BG) disorders, leading to complications even in patients who do not have diabetes. We aimed to evaluate the effects of different DEX doses on perioperative BG levels.

Methods: A total of 135 patients who do not have diabetes were randomized into three groups: preoperative intravenous (IV) injection of normal saline (Group A, the placebo group), preoperative IV injection of 10 mg DEX (Group B), and preoperative IV injection of 20 mg DEX (Group C).

Bioinspired Self-Assembly of Metalloporphyrins and Polyelectrolytes into Hierarchical Supramolecular Nanostructures for Enhanced Photocatalytic H Production in Water.

Polypeptides, as natural polyelectrolytes, are assembled into tailored proteins to integrate chromophores and catalytic sites for photosynthesis. Mimicking nature to create the water-soluble nanoassemblies from synthetic polyelectrolytes and photocatalytic molecular species for artificial photosynthesis is still rare. Here, we report the enhancement of the full-spectrum solar-light-driven H production within a supramolecular system built by the co-assembly of anionic metalloporphyrins with cationic polyelectrolytes in water.

Diversification of Complex Diaryl Ethers via Diaryliodonium Intramolecular Aryl Rearrangement.

In this study, we present an efficient site-selective O-arylation method applicable to a broad range of complex arenes involving intramolecular aryl rearrangement. The reaction was facilitated by diaryliodonium salts bearing vicinal trifluoromethanesulfonate (OTf) groups. The procedure was initiated with selective C-H bond activation of arenes, which were then converted into diaryl ethers through nucleophilic aromatic substitution (SAr).

Structural Analysis and Characterization of 4-F-α-PVP Analog 4-F-3-Methyl-α- PVP Hydrochloride.

Objectives: To identify 1-(4-fluorophenyl)-2-(1-pyrrolidinyl) pentan-1-one (4-F-α-PVP) analog 1-(4-fluoro-3-methyl phenyl)-2-(1-pyrrolidinyl) pentan-1-one (4-F-3-Methyl-α-PVP) hydrochloride without reference substance.

Methods: The direct-injection electron ionization-mass spectrometry (EI-MS), GC-MS, electrospray ionization-high resolution mass spectrometry (ESI-HRMS), ultra-high performance liquid chromatography-high resolution tandem mass spectrometry (UPLC-HRMS/MS), nuclear magnetic resonance (NMR), ion chromatography and Fourier transform infrared spectroscopy (FTIR) were integrated utilized to achieve the structural analysis and characterization of the unknown compound in the sample, and the cleavage mechanism of the fragment ions was deduced by EI-MS and UPLC-HRMS/MS.

Results: By analyzing the direct-injection EI-MS, GC-MS, ESI-HRMS and UPLC-HRMS/MS of the compound in the samples, it was concluded that the unknown compound was a structural analog of 4-F-α-PVP, possibly with one more methyl group in the benzene ring.

High-flow priapism due to bilateral cavernous artery fistulas treated by unilateral embolization: A case report.

Background: High flow priapism (HFP) is a rare type of priapism. Perineal trauma is the most common cause of HFP. Trauma-induced penile artery injury may lead to an arterial-cavernosal fistula, whereas persistent irregular arterial blood flow entering the corpora cavernosum can cause a persistent penile erection.

Femoral and tibial cementless fixation neither increases blood loss nor impedes early functional recovery: A randomized controlled trial.

Background: Whether cementless fixation on femoral and tibial components increases blood loss during total knee arthroplasty (TKA) is unclear. The purpose of this randomized controlled trial was to compare blood loss and early functional recovery between patients who underwent cementless or cemented TKA.

Methods: Between November 2021 and April 2022, sixty-one eligible patients at our medical center were randomized to cementless and cemented group.

Rapid characterization of isotopic purity of deuterium-labeled organic compounds and monitoring of hydrogen-deuterium exchange reaction using electrospray ionization-high-resolution mass spectrometry.

Rationale: Deuterium-labeled organic compounds, reagents, and drugs are widely used in many scientific research fields. Isotopic purity as the feature parameter of deuterated compounds is of great importance. In this article, we used electrospray ionization with high-resolution mass spectrometry (ESI-HRMS) to study isotopic purity of deuterium-labeled organic compounds based on assigning and distinguishing the corresponding H/D (hydrogen-deuterium) isotopolog ions of deuterated compounds.

Nomograms for predicting the prognosis of patients with penoscrotal extramammary Paget's disease: A retrospective study in the SEER database and two medical centers.

Background: Extramammary Paget' s disease (EMPD) is a rare cutaneous malignant tumor, and the prognostic factors associated with penoscrotal EMPD remains unclear. The purpose of this study is to investigate prognostic factors and construct nomograms to predict the outcome of patients with EMPD located in the penis or scrotum.

Methods: From the Surveillance, Epidemiology and End Results (SEER) database, we extracted 95 patients with primary EMPD located in the penis or scrotum as the training cohort.

Significant Analgesic Benefits of Perioperative Duloxetine in Patients Who Have Depressive Symptoms Undergoing Total Hip Arthroplasty: A Randomized Controlled Trial.

Background: Major symptoms of depression are commonly observed in patients requiring total hip arthroplasty (THA), and this is associated with increased pain scores and opioid consumption. We aimed to investigate the analgesic effect of duloxetine in these high-risk patients.

Methods: Among 263 patients scheduled for primary unilateral THA, 67 patients who scored at least 8 on the 17-item Hamilton Depression Scale (HAMD) were enrolled in this study.

[Preliminary Study on the Effect of Whole-Process Case Management Based on Service Process Design on the Function and Satisfaction of Patients Undergoing Total Knee Arthroplasty].

Objective: To investigate the effect of whole-process case management based on service process design on patients undergoing total knee arthroplasty (TKA) in areas including pain, function, satisfaction, and complications.

Methods: A total of 204 patients who underwent unilateral TKA between April 2021 and March 2022 at the Department of Orthopedics, West China Hospital, Sichuan University were enrolled. By using a random number table, the patients were randomly assigned to two groups, 102 in the general case management group (group G) and 102 in the whole-process case management group (group W).

1,1-Dimethylhydrazine adsorption on intrinsic, vacancy, and N-doped graphene: a first-principle study.

Graphene and its derivatives have been widely used in the area of high-sensitivity sensing materials for small-molecule gases. Based on first-principle calculations, the present study systematically investigated the adsorption of 1,1-dimethylhydrazine on intrinsic graphene, graphene with vacancy defects, and nitrogen-doped graphene. The adsorption effects, when 1,1-dimethylhydrazine takes on different orientations, were determined separately, and the specific adsorption energy and charge transfer were calculated accordingly.

A new cocktail formula with diprospan of local infiltration analgesia in primary total hip arthroplasty: A prospective, randomized, controlled, observer-blinded study.

Objective: This study aimed to observe the analgesic effect of the cocktail formulation with diprospan during total hip arthroplasty (THA).

Methods: From September 2018 to April 2019, 120 patients undergoing primary unilateral THA were included in this prospective, randomized, observer-blinded study. Patients were randomized into three groups, according to the different local infiltration analgesia (LIA) strategies: LIA with ropivacaine (the ropivacaine group, n = 40), LIA with a new cocktail containing ropivacaine, diprospan, and morphine (the cocktail group, n = 40), and the control group (n = 40).

Fe-BPsalan Complex-Catalyzed Asymmetric [4 + 2] Cycloaddition of Cyclopentadiene with α,β-Unsaturated Heterocycles.

An efficient iron-catalyzed asymmetric [4 + 2] cycloaddition of cyclopentadiene with α,β-unsaturated acyl imidazoles or 2-cinnamoylisoindoline-1,3-dione derivatives was developed to afford the addition products in high yield and selectivity. Interestingly, the absolute structures of the addition products were controlled by the auxiliaries via different coordination modes with the same type of catalyst.

Adductor canal block combined with local infiltration analgesia with morphine and betamethasone show superior analgesic effect than local infiltration analgesia alone for total knee arthroplasty: a prospective randomized controlled trial.

Background: Local infiltration analgesia (LIA) and adductor canal block (ACB) provide postoperative analgesia for total knee arthroplasty (TKA). ACB blocks the saphenous nerve and has smaller impacts on quadriceps muscle weakness. ACB theoretically does not have enough analgesic effects on posterior sensory nerves.

Sponge-like hierarchical porous carbon decorated by Fe atoms for high-efficiency sodium storage and diffusion.

Hierarchical pores with accessible active sites in carbon are highly desired for enhancing sodium storage in sodium ion batteries (SIBs). However, it is still challenging to construct such materials with tunable architectures. Herein, a sponge-like 3D hierarchical porous Fe-doped carbon (Fe@NCS) was successfully assembled from an energetic framework.

Near-Infrared Light-Controllable Multifunction Mesoporous Polydopamine Nanocomposites for Promoting Infected Wound Healing.

The successful treatment of infected wounds requires strategies with effective antimicrobial, anti-inflammatory, and healing-promoting properties. Accordingly, the use of Cu and tetracycline (TC), which can promote angiogenesis, re-epithelialization, and collagen deposition, also antibacterial activity, at the wound site, has shown application prospects in promoting infected wound repair. However, realizing controllable release to prolong action time and avoid potential toxicities is critical.

Educational Attainment Affects the Early Rehabilitation of Total Knee Arthroplasty in Southwest China.

Objective: To assess if the educational level of patients in Southwestern China will affect the functional recovery after total knee arthroplasty (TKA).

Methods: This retrospective study included a total of 334 patients (48 males, 286 females, with an average age of 68 years, range from 51 to 84 years) who had undergone primary unilateral TKA from March 2017 to April 2018. Patients were screened for enrollment and classified into four groups (illiterate group, the primary school group, high school group, and university group) according to their educational attainment.

Long-Term Clinical Outcomes and Survivorship of Total Hip Arthroplasty for Pyogenic Arthritis: A Retrospective Cohort Study of 168 Hips.

Objective: The aim of the present study was to evaluate the 10-year outcomes of cementless total hip arthroplasty (THA) in adult patients with the late sequelae of septic arthritis of the hip.

Methods: We followed 166 consecutive patients (168 hips) who underwent cementless THA between March 2001 and December 2011. There were 79 men and 87 women, with a mean age of 50.