Insufficient respiratory hazard identification in the safety data sheets for cleaning and disinfection products used in healthcare organisations across England and Wales

2021 ◽  
Vol 78 (4) ◽  
pp. 293-295
Author(s):  
Sewon Lee ◽  
Andrew C Povey ◽  
Martin J Seed ◽  
Martie van Tongeren
Keyword(s):  
Healthcare Workers ◽  
Safety Data ◽  
Qsar Model ◽  
Quantitative Structure Activity Relationship ◽  
Test Methods ◽  
Hazard Identification ◽  
Control Measures ◽  
Hazardous Chemicals ◽  
England And Wales ◽  
Cleaning And Disinfection

BackgroundExposure to cleaning and disinfection products has been associated with respiratory disorders such as asthma in cleaning and healthcare workers. Safety data sheets (SDSs) provide information on hazardous chemicals that are present in products to help users with risk assessment and implement appropriate control measures. However, they have potential limitations in identifying respiratory hazards due to a lack of regulatory test methods for respiratory sensitisation and irritation of chemicals.MethodsSDSs were first used to identify chemicals on the database as respiratory sensitisers and irritants. A quantitative structure–activity relationship (QSAR) model and an asthmagen list established by the Association of Occupational and Environmental Clinics (AOEC) were used to identify potential respiratory sensitisers and irritants (by the AOEC list only) in the cleaning and disinfection products.ResultsFrom a total of 459 cleaning and disinfection products used in healthcare organisations across England and Wales, 35 respiratory sensitisers not labelled as such on the SDS were identified by QSAR or AOEC. Only 2% of cleaning and disinfection products contained at least one respiratory sensitiser as identified by their SDSs; this was increased to 37.7% of products when the QSAR or the AOEC list was used.ConclusionsA significantly higher proportion of cleaning products contain respiratory hazardous chemicals, particularly respiratory sensitisers than would be expected from the information provided by SDSs alone. Cleaners and healthcare workers may, therefore, be insufficiently protected.

Interpretable SMILES-based QSAR model of inhibitory activity of sirtuins 1 and 2

2020 ◽  
Vol 23 ◽  
Author(s):  
Apilak Worachartcheewan ◽  
Alla P. Toropova ◽  
Andrey A. Toropov ◽  
Reny Pratiwi ◽  
Virapong Prachayasittikul ◽  
...  
Keyword(s):  
Histone Deacetylases ◽  
Rational Design ◽  
Qsar Model ◽  
Quantitative Structure Activity Relationship ◽  
Sirtuin 1 ◽  
Data Set ◽  
Functional Roles ◽  
Molecular Features ◽  
Oecd Principles ◽  
Qsar Models

Background: Sirtuin 1 (Sirt1) and sirtuin 2 (Sirt2) are NAD+ -dependent histone deacetylases which play important functional roles in removal of the acetyl group of acetyl-lysine substrates. Considering the dysregulation of Sirt1 and Sirt2 as etiological causes of diseases, Sirt1 and Sirt2 are lucrative target proteins for treatment, thus there has been great interest in the development of Sirt1 and Sirt2 inhibitors. Objective: This study compiled the bioactivity data of Sirt1 and Sirt2 for the construction of quantitative structure-activity relationship (QSAR) models in accordance with the OECD principles. Method: Simplified molecular input line entry system (SMILES)-based molecular descriptors were used to characterize the molecular features of inhibitors while the Monte Carlo method of the CORAL software was employed for multivariate analysis. The data set was subjected to 3 random splits in which each split separated the data into 4 subsets consisting of training, invisible training, calibration and external sets. Results: Statistical indices for the evaluation of QSAR models suggested good statistical quality for models of Sirt1 and Sirt2 inhibitors. Furthermore, mechanistic interpretation of molecular substructures that are responsible for modulating the bioactivity (i.e. promoters of increase or decrease of bioactivity) was extracted via the analysis of correlation weights. It exhibited molecular features involved Sirt1 and Sirt2 inhibitors. Conclusion: It is anticipated that QSAR models presented herein can be useful as guidelines in the rational design of potential Sirt1 and Sirt2 inhibitors for the treatment of Sirtuin-related diseases.

scholarly journals Flavonoid Glycosides with a Triazole Moiety for Marine Antifouling Applications: Synthesis and Biological Activity Evaluation

Marine Drugs ◽  
2020 ◽  
Vol 19 (1) ◽  
pp. 5
Author(s):  
Daniela Pereira ◽  
Catarina Gonçalves ◽  
Beatriz T. Martins ◽  
Andreia Palmeira ◽  
Vitor Vasconcelos ◽  
...  
Keyword(s):  
Qsar Model ◽  
Quantitative Structure Activity Relationship ◽  
Artemia Salina ◽  
Flavonoid Glycosides ◽  
Antifouling Activity ◽  
Antifouling Coatings ◽  
Marine Industry ◽  
Low Toxicity ◽  
Polymethoxylated Flavones ◽  
First Time

Over the last decades, antifouling coatings containing biocidal compounds as active ingredients were used to prevent biofouling, and eco-friendly alternatives are needed. Previous research from our group showed that polymethoxylated chalcones and glycosylated flavones obtained by synthesis displayed antifouling activity with low toxicity. In this work, ten new polymethoxylated flavones and chalcones were synthesized for the first time, including eight with a triazole moiety. Eight known flavones and chalcones were also synthesized and tested in order to construct a quantitative structure-activity relationship (QSAR) model for these compounds. Three different antifouling profiles were found: three compounds (1b, 11a and 11b) exhibited anti-settlement activity against a macrofouling species (Mytilus galloprovincialis), two compounds (6a and 6b) exhibited inhibitory activity against the biofilm-forming marine bacteria Roseobacter litoralis and one compound (7b) exhibited activity against both mussel larvae and microalgae Navicula sp. Hydrogen bonding acceptor ability of the molecule was the most significant descriptor contributing positively to the mussel larvae anti-settlement activity and, in fact, the triazolyl glycosylated chalcone 7b was the most potent compound against this species. The most promising compounds were not toxic to Artemia salina, highlighting the importance of pursuing the development of new synthetic antifouling agents as an ecofriendly and sustainable alternative for the marine industry.

scholarly journals Eastern Cape Healthcare Workers Acquisition of SARS-CoV-2 (ECHAS): Cross-Sectional (Nested Cohort) Study Protocol

2021 ◽  
Vol 18 (1) ◽  
pp. 323
Author(s):  
Oladele Vincent Adeniyi ◽  
David Stead ◽  
Mandisa Singata-Madliki ◽  
Joanne Batting ◽  
Leo Hyera ◽  
...  
Keyword(s):  
Cohort Study ◽  
Infection Rate ◽  
Healthcare Workers ◽  
Health Facilities ◽  
Control Measures ◽  
Infection Prevention And Control ◽  
Eastern Cape ◽  
Rt Pcr ◽  
Cross Sectional ◽  
Increased Risk

Healthcare workers (HCWs) are at increased risk of infection by the virulent severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2). Though data exist on the positivity rate of the SARS-CoV-2 reverse transcription polymerase chain reaction (RT-PCR) test as well as COVID-19-related deaths amongst HCWs in South Africa, the overall infection rate remains underestimated by these indicators. It is also unclear whether the humoral immune response after SARS-CoV-2 infection offers durable protection against reinfection. This study will assess the SARS-CoV-2 seroprevalence amongst HCWs in the Eastern Cape (EC) and examine the longitudinal changes (rate of decay) in the antibody levels after infection in this cohort. Using a multi-stage cluster sampling of healthcare workers in selected health facilities in the EC, a cross-sectional study of 2250 participants will be recruited. In order to assess the community infection rate, 750 antenatal women in the same settings will be recruited. Relevant demographic and clinical characteristics will be obtained by a self-administered questionnaire. A chemiluminescent microparticle immunoassay (CMIA) will be used for the qualitative detection of IgG antibodies against SARS-CoV-2 nucleocapsid protein. A nested cohort study will be conducted by performing eight-weekly antibody assays (X2) from 201 participants who tested positive for both SARS-CoV-2 RT-PCR and serology. Logistic regression models will be fitted to identify the independent risk factors for SARS-CoV-2 infection. The cumulative SARS-CoV-2 infection rate and infection fatality rate among the frontline HCWs will be estimated. In addition, the study will highlight the overall effectiveness of infection prevention and control measures (IPC) per exposure sites/wards at the selected health facilities. Findings will inform the South African Department of Health’s policies on how to protect HCWs better as the country prepares for the second wave of the SARS-CoV pandemic.

scholarly journals Preventing SARS-CoV-2 transmission in the emergency department by implementing a separate pathway for patients with respiratory conditions

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Fulwah Alqahtani ◽  
Marzouqah Alanazi ◽  
Wajdan Alassaf ◽  
Fadilah Sfouq Aleanizy ◽  
Muna Aljahany ◽  
...  
Keyword(s):  
Emergency Department ◽  
Longitudinal Study ◽  
Healthcare Workers ◽  
Respiratory Symptoms ◽  
Control Measures ◽  
University Hospital ◽  
Respiratory Pathway ◽  
Infection Control Measures ◽  
Separate Pathway ◽  
Respiratory Conditions

Abstract Objectives This study aimed to describe the development and implementation of a separated pathway to check and treat patients with a suspected/confirmed coronavirus disease 2019 (COVID-19) in the emergency department (ED) at King Abdullah bin Abdulaziz University Hospital in Riyadh. Methods We conducted a retrospective, descriptive longitudinal study from March to July 2020 by analyzing data of all confirmed cases of COVID-19 among ED visitors and healthcare workers in King Abdullah bin Abdulaziz University Hospital. Results During the study period, a total of 1,182 swab samples were collected for testing for severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), of which 285 (24.1%) tested positive. Of the 285 cases of confirmed SARS-CoV-2 infection, 18 were healthcare workers and 267 were patients. As a result of using the respiratory pathway for COVID-19 patients, the hospital managed to limit transmission of SARS-CoV-2 not only between patients but also between patients and healthcare workers, while also containing the pandemic. There were no cases of nosocomial SARS-CoV-2 infection recorded among the patients who visited the ED or the flu clinic. All confirmed cases were community acquired and patients were cared for under constrained measures. Conclusions Implementing infection control measures and restricting those with respiratory symptoms to the ED pathway prevented nosocomial spread of SARS-CoV-2 infection in the ED.

scholarly journals Identification of Anti-SARS-CoV-2 Compounds from Food Using QSAR-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation Analysis

2021 ◽  
Vol 14 (4) ◽  
pp. 357
Author(s):  
Magdi E. A. Zaki ◽  
Sami A. Al-Hussain ◽  
Vijay H. Masand ◽  
Siddhartha Akasapu ◽  
Sumit O. Bajaj ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Virtual Screening ◽  
Simulation Analysis ◽  
Qsar Model ◽  
Quantitative Structure Activity Relationship ◽  
Dynamics Simulation ◽  
Multilinear Regression ◽  
Qsar Analysis ◽  
Main Protease

Due to the genetic similarity between SARS-CoV-2 and SARS-CoV, the present work endeavored to derive a balanced Quantitative Structure−Activity Relationship (QSAR) model, molecular docking, and molecular dynamics (MD) simulation studies to identify novel molecules having inhibitory potential against the main protease (Mpro) of SARS-CoV-2. The QSAR analysis developed on multivariate GA–MLR (Genetic Algorithm–Multilinear Regression) model with acceptable statistical performance (R2 = 0.898, Q2loo = 0.859, etc.). QSAR analysis attributed the good correlation with different types of atoms like non-ring Carbons and Nitrogens, amide Nitrogen, sp2-hybridized Carbons, etc. Thus, the QSAR model has a good balance of qualitative and quantitative requirements (balanced QSAR model) and satisfies the Organisation for Economic Co-operation and Development (OECD) guidelines. After that, a QSAR-based virtual screening of 26,467 food compounds and 360 heterocyclic variants of molecule 1 (benzotriazole–indole hybrid molecule) helped to identify promising hits. Furthermore, the molecular docking and molecular dynamics (MD) simulations of Mpro with molecule 1 recognized the structural motifs with significant stability. Molecular docking and QSAR provided consensus and complementary results. The validated analyses are capable of optimizing a drug/lead candidate for better inhibitory activity against the main protease of SARS-CoV-2.

scholarly journals Dynamics of the seroprevalence of SARS-CoV-2 antibodies among healthcare workers at a COVID-19 referral hospital in Milan, Italy

2021 ◽  
pp. oemed-2020-107060
Author(s):  
Laura Milazzo ◽  
Alessia Lai ◽  
Laura Pezzati ◽  
Letizia Oreni ◽  
Annalisa Bergna ◽  
...  
Keyword(s):  
Healthcare Workers ◽  
Referral Hospital ◽  
Control Measures ◽  
Referral Centre ◽  
Single Centre ◽  
Factors Associated ◽  
Infection Control Measures ◽  
Professional Exposure ◽  
First Time ◽  
Time Point

ObjectivesHealthcare workers (HCWs) are at high risk of developing SARS-CoV-2 infection. The aim of this single-centre prospective study was to evaluate the trend of SARS-CoV-2 seroprevalence in HCWs working at the primary referral centre for infectious diseases and bioemergencies (eg, COVID-19) in Northern Italy and investigate the factors associated with seroconversion.MethodsSix hundred and seventy-nine HCW volunteers were tested for anti-SARS-CoV-2 antibodies three times between 4 March and 27 May 2020 and completed a questionnaire covering COVID-19 exposure, symptoms and personal protective equipment (PPE) training and confidence at each time.ResultsSARS-CoV-2 seroprevalence rose from 3/679 to 26/608 (adjusted prevalence: 0.5%, 95% CI 0.1 to 1.7% and 5.4%, 95% CI 3.6 to 7.9, respectively) between the first two time points and then stabilised, in line with the curve of the COVID-19 epidemic in Milan. From the first time point, 61.6% of the HCWs had received training in the use of PPE and 17 (61.5%) of those who proved to be seropositive reported symptoms compatible with SARS-CoV-2 infection. Contacts with ill relatives or friends and self-reported symptoms were independently associated with an increased likelihood of seroconversion (p<0.0001 for both), whereas there was no significant association with professional exposure.ConclusionThe seroprevalence of SARS-CoV-2 among the HCWs at our COVID-19 referral hospital was low at the time of the peak of the epidemic. The seroconversions were mainly attributable to extrahospital contacts, probably because the hospital readily adopted effective infection control measures. The relatively high number of asymptomatic seropositive HCWs highlights the need to promptly identify and isolate potentially infectious HCWs.

Antimicrobial Screening, in Silico Studies and QSAR of Chalcone-based 1,4-disubstituted 1,2,3-triazole Hybrids

Drug Research ◽  
2020 ◽  
Author(s):  
Pinki Yadav ◽  
Kashmiri Lal ◽  
Ashwani Kumar
Keyword(s):  
Topoisomerase Ii ◽  
Antimicrobial Properties ◽  
Qsar Model ◽  
Quantitative Structure Activity Relationship ◽  
Binding Modes ◽  
E Coli ◽  
Structure Activity ◽  
In Silico Studies ◽  
Microbial Strains

AbstractThe in vitro antimicrobial properties of some chalcones (1a–1c ) and chalcone tethred 1,4-disubstituted 1,2,3-triazoles (2a–2u) towards different microbial strains viz. Staphylococcus aureus, Bacillus subtilis, Escherichia coli, Pseudomonas aeruginosa, Aspergillus niger and Candida albicans are reported. Compounds 2g and 2u exhibited better potency than the standard Fluconazole with MIC values of 0.0063 µmol/mL and 0.0068 µmol/mL, respectively. Furthermore, molecular docking was performed to investigate the binding modes of two potent compounds 2q and 2g with E. coli topoisomerase II DNA gyrase B and C. albicans lanosterol 14α-demethylase, respectively. Based on these results, a statistically significant quantitative structure activity relationship (QSAR) model was successfully summarized for antibacterial activity against B. subtilis.

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