Discovery and synthesis of novel phenoxyacetate ester Schiff base α-glucosidase inhibitors.

A phenoxyacetate ester Schiff base lead compound 4a (ZINC20073984) was firstly discovered through molecular docking screening and molecular dynamics (MD) simulation, which could be used as an α-glucosidase (PDB: 3A4A) inhibitor. Then a series of α-glucosidase inhibitors 4b-4r with novel structures were designed and synthesized with the lead ZINC20073984 as a template. The results of in vitro α-glucosidase inhibitory activity show that the synthesized phenoxyacetate ester Schiff base compounds 4e, 4o-4r (IC values range from 5.

Design, synthesis and inhibition evaluation of novel chalcone amide α-glucosidase inhibitors.

The purpose of this study is to design and synthesize a series of novel chalcone amide α-glucosidase (AG) inhibitors () based on virtual screening and molecular dynamics (MD) simulation. Target compounds () were synthesized from 2-hydroxyacetophenone and methyl 4-formylbenzoate. activity test shows that most compounds have good AG inhibition.

Design, synthesis and biological evaluation of sulfamethazine derivatives as potent neuraminidase inhibitors.

The purpose of this study is to design and synthesize a new series of sulfamethazine derivatives as potent neuraminidase inhibitors. A sulfamethazine lead compound, , was first identified by structure-based virtual screening technique, then some novel inhibitors based on were designed and synthesized. Compound exerts the most good potency in inhibiting the wild-type H5N1 NA (IC = 6.

Discovery andsynthesis of novel benzoylhydrazone neuraminidase inhibitors.

Neuraminidase (NA) serves as a promising target for the exploration and development of anti-influenza drugs. In this work, lead compound 5 was discovered through pharmacophore-based virtual screening and molecular dynamics simulation, and 14 new compounds were obtained by modifying the lead compound 5 based on pharmacophore features. The biological activity test shows that 5n (IC = 0.

Discovery of novel polyheterocyclic neuraminidase inhibitors with 1,3,4-oxadiazole thioetheramide as core backbone.

Inspired by our earlier findings regarding neuraminidase (NA) inhibitors interacting with 150-cavity or 430-cavity of NA, sixteen novel polyheterocyclic NA inhibitors with 1,3,4-oxadiazole thioetheramide as core backbone were designed and synthesized based on the lead compound ZINC13401480. Of the synthesized compounds, compound N5 targeting 150-cavity exerts the best inhibitory activity against the wild-type H5N1 NA, with IC value of 0.14 μM, which is superior to oseltamivir carboxylate (OSC) (IC = 0.

Effectiveness and safety of regimens containing linezolid for treatment of Mycobacterium abscessus pulmonary Disease.

Objective: To evaluate the effectiveness and safety of linezolid-containing regimens for treatment of M. abscessus pulmonary disease.

Methods: The records of 336 patients with M.

Performance of the MeltPro TB assay as initial test for diagnosis of pulmonary tuberculosis with drug-resistance detection.

Background: The MeltPro TB assay (MeltPro) is a molecular rapid diagnostic test designed for detecting resistance to antituberculosis drugs. However, the performance of MeltPro as an initial diagnostic test for simultaneously detecting the presence of Mycobacterium tuberculosis (MTB) and drug resistance has not been evaluated. This study aims to assess the performance of MeltPro as initial diagnostic test for simultaneous detection of MTB and drug resistance in clinical samples from patients with presumptive pulmonary tuberculosis (PTB).

EBUS-GS with the GeneXpert MTB/RIF assay for diagnosis of Mycobacterium tuberculosis infection of isolated pulmonary nodules.

Objective: Investigate the use of endobronchial ultrasonography with a guide sheath (EBUS-GS) combined with Gene Xpert MTB/RIF (Xpert) for diagnosis of Mycobacterium tuberculosis (MTB) infection in isolated pulmonary nodules.

Methods: Patients who had isolated pulmonary nodules and unknown diagnoses at our institution from October 2020 to December 2021 were prospectively examined using EBUS-GS and Xpert. The diagnostic values of using EBUS-GS or bronchoalveolar lavage fluid (BALF) with acid-fast staining, MGIT 960 culture, pathological examination, and Xpert for isolated pulmonary nodules caused by MTB infection were compared using receiver operating characteristic (ROC) analysis.

Prediction and early warning model of mixed exposure to air pollution and meteorological factors on death of respiratory diseases based on machine learning.

In recent years, with the repeated occurrence of extreme weather and the continuous increase of air pollution, the incidence of weather-related diseases has increased yearly. Air pollution and extreme temperature threaten sensitive groups' lives, among which air pollution is most closely related to respiratory diseases. Owing to the skewed attention, timely intervention is necessary to better predict and warn the occurrence of death from respiratory diseases.

A low-frequency multiple-band sound insulator without blocking ventilation along a pipe.

It is challenging to insulate sound transmission in low frequency-bands without blocking the air flow in a pipe. In this work, a small and light membrane-based cubic sound insulator is created to block acoustic waves in multiple low frequency-bands from 200 to 800 Hz in pipes. Due to distinct vibration modes of the membrane-type faces of the insulator and co-action of acoustic waves transmitting along different paths, large sound attenuation is achieved in multiple frequency-bands, and the maximum transmission loss reaches 25 dB.

Diagnostic performance of metagenomic next-generation sequencing in non-tuberculous mycobacterial pulmonary disease when applied to clinical practice.

Objective: To compare non-tuberculous mycobacterial pulmonary disease (NTMPD) diagnosis by metagenomic next-generation sequencing (mNGS) with Bactec mycobacterial growth indicator tube (MGIT) 960.

Methods: A total of 422 patients with suspected NTMPD in Shanghai Pulmonary Hospital between January 2020 and May 2021 were retrospectively analyzed; 194 were diagnosed with NTMPD. The diagnostic performance of mNGS and MGIT 960 for NTMPD was assessed.

Factors Associated with Treatment Outcome in Patients with Nontuberculous Mycobacterial Pulmonary Disease: A Large Population-Based Retrospective Cohort Study in Shanghai.

Infectious diseases caused by nontuberculous mycobacteria (NTM) are increasingly common. This retrospective cohort study examined factors associated with outcomes in patients from Shanghai who had NTM pulmonary disease (NTMPD) from January 2014 to December 2018. The causative bacterial species, drug susceptibility test results, treatment outcomes, sputum culture conversion rate, and risk factors associated with treatment failure were determined.

Design, synthesis and biological evaluation of novel 1, 3, 4-oxadiazole derivatives as potent neuraminidase inhibitors.

Neuraminidase (NA) is an important target in the development of anti-influenza virus drugs. Compounds containing 1,3, 4-oxadiazole heterocycles have good biological activity and have been proved to have wide applications in antibacterial and antiviral drugs. In this paper, a series of novel 1, 3, 4-oxadiazole neuraminidase inhibitors (6a-6l) were designed and synthesized and their inhibitory activities of NA was tested in vitro.

Design, synthesis and biological evaluation of 1,3,4-triazole-3-acetamide derivatives as potent neuraminidase inhibitors.

Neuraminidase (NA) is an ideal target for the development of anti-influenza drugs. In this paper, ZINC06057848 was screened out as a hit compound by docking-based virtual screening and molecular dynamics (MD) simulation. The modification and optimization of hit ZINC06057848 resulted in the discovery of a series of novel 1,3,4-triazole-containing NA inhibitors (5a-5j).

Discovery of novel thiophene derivatives as potent neuraminidase inhibitors.

Neuraminidase (NA) is an important target for the treatment of influenza. In this study, a new lead NA inhibitor, 4 (ZINC01121127), was discovered by pharmacophore-based virtual screening and molecular dynamic (MD) simulation. Some novel NA inhibitors containing thiophene ring were synthesized by optimizing the skeleton of the lead compound 4.

Clinical value of endobronchial ultrasound-guided aspiration and local isoniazid injection in the treatment of mediastinal tuberculous lymphadenitis.

Background: This study aimed to investigate the value of endobronchial ultrasound-guided transbronchial needle aspiration (EBUS-TBNA) guided purulence aspiration and local isoniazid injection after lymph node puncture in the treatment of refractory mediastinal tuberculous lymphadenitis (MTLA) as compared to systemic anti-tuberculosis treatment.

Methods: This was a retrospective study. A total of 92 patients with MTLA and suppurative lymphadenitis who were treated in the Shanghai Pulmonary Hospital between January 2015 and December 2018 were included into present study and divided into systemic chemotherapy (CT) group and interventional therapy (IT) group.

Design, synthesis and biological evaluation of dihydrofurocoumarin derivatives as potent neuraminidase inhibitors.

Neuraminidase (NA) is a promising target for development of anti-influenza drugs. In this study a dihydrofurocoumarin derivative ZINC05577497 was discovered as a lead NA inhibitor based on docking-based virtual screening technique. The optimization of lead ZINC05577497 led to the discovery of a series of novel NA inhibitors 5a-5j.

Design, Synthesis, and Biological Evaluation of Novel Acylhydrazone Derivatives as Potent Neuraminidase Inhibitors.

Neuraminidase (NA) is an important target for current research on anti-influenza drugs. The acylhydrazone derivatives containing the -CONHN=CH- framework have been shown to have good NA inhibitory activity. In this paper, a series of novel acylhydrazone NA inhibitors (-) were designed and synthesized, and the inhibitory activities against NA were evaluated .

Clinical Characteristics of Children with Coronavirus Disease 2019 in Hubei, China.

Since December 2019, COVID-19 has occurred unexpectedly and emerged as a health problem worldwide. Despite the rapidly increasing number of cases in subsequent weeks, the clinical characteristics of pediatric cases are rarely described. A cross-sectional multicenter study was carried out in 10 hospitals across Hubei province.

Diagnostic Value of Virtual Bronchoscopic Navigation in the Bronchial Tuberculosis Induced Central Airway Stenosis.

Introduction: Electronic bronchoscopy is invasive and may cause pain. This study aimed to explore the clinical value of virtual bronchoscopic navigation (VBN) in the diagnosis of benign central airway stenosis (CAS) secondary to tracheobronchial tuberculosis (TBT).

Methods: Sixty-eight patients with benign CAS caused by TBT were recruited between July 2015 and December 2017.

Discovery of Novel Neuraminidase Inhibitors by Structure-Based Virtual Screening, Structural Optimization, and Bioassay.

Neuraminidase (NA) is a significant therapeutic target for treating influenza. In this study, a new lead NA inhibitor was discovered by structure-based virtual screening, molecular dynamics simulations, and bioassay validation. Optimization of lead , which holds a novel scaffold of '-benzylidene benzohydrazone, leads to discovery of some novel NA inhibitors -.

Discovery of novel acylhydrazone neuraminidase inhibitors.

Neuraminidase (NA) plays a crucial role in the replication and transmission of influenza virus. NA inhibitors have been developed as effective treatments for influenza A and B infections. In this paper, a new lead neuraminidase inhibitor 6a (IC = 7.

Design, synthesis and biological evaluation of novel zanamivir derivatives as potent neuraminidase inhibitors.

Neuraminidase (NA) is an important antiviral drug target. Zanamivir is one of the most potent NA inhibitors. In this paper, a series of zanamivir derivatives as potential NA inhibitors were studied by combination of molecular modeling techniques including 3D-QSAR, molecular docking, and molecular dynamics (MD) simulation.

Molecular modeling study, synthesis and biological evaluation of combretastatin A-4 analogues as anticancer agents and tubulin inhibitors.

As the major structural component of microtubules, tubulin is an interesting target for the development of anticancer agents. In this study, 64 tubulin polymerization inhibitors of five-membered heterocycle-based combretastatin A-4 analogues were studied by a combination of molecular modeling techniques including 3D-QSAR, molecular docking, and molecular dynamics (MD) simulation. The CoMFA (comparative molecular field analysis) and CoMSIA (comparative molecular similarity indices analysis) models were established with desirable statistical parameters and excellent predictive ability.

[Contribution of soil water at various depths to water consumption of rainfed winter wheat in the Loess tableland, China].

Soil water and stem water were collected in jointing and heading stages of the rainfed winter wheat in the Changwu Loess tableland, and the stable isotopic compositions of hydrogen and oxygen in water samples were measured to analyze the contribution of soil water at various depths to water consumption of winter wheat. The results showed that the isotopes were enriched in soil and wheat stem water in comparison with that in precipitation. Under the condition of no dry layer in soil profile, the contributions to wheat water consumption in jointing and heading stages were 5.