scholarly journals Tautomeric Equilibrium Modeling: Stability and Reactivity of Benzothiazole and Derivatives

2019 ◽  
Vol 11 (1) ◽  
pp. 84
Author(s):  
Lucie A. Bédé ◽  
Mawa Koné ◽  
Guy R. M. Koné ◽  
Simplice C. S. Ouattara ◽  
Lamoussa Ouattara ◽  
...  

Benzothiazoles are organic compounds with multiple biological activities. Due to their biological interests, these are synthesized on a large scale at the industrial level and used in various fields. Their release into waters causes environmental problems which leads to public health problems. Finding solution which can help for their degradation become necessary. That is the reason why a theoretical study of the reactivity of five benzothiazole derivatives has been initiated in order to understand some aspect of their biodegradation. The calculations were carried out in gaseous and aqueous phase with B3LYP functional associated with bases 6-311G(d) and 6-31+G(d). The results revealed that the thione tautomer of the MBT derivative is more stable than the thiol form. These results are in agreement with previous experimental work which showed that the thiones forms in MBT metal complexes are the most stable. Moreover, the study of the reactivity based on the computation of the global indices of reactivity reveals that the benzothiazoles BT, OBT and MBT are the most reactive. The most electrophilic is BT and the least electrophilic is MTBT. In addition, the thermodynamic parameters and the energy barriers predict a possibility of coexistence of tautomers ol and one of OBT derivative. Fukui dual descriptors have shown that the carbon C2 of BT is the most electrophilic. In substituted derivatives, it is the C6 carbon that is the most electrophilic. N3 nitrogen remains the most nucleophilic site in all the studied molecules.

2020 ◽  
Author(s):  
Thomas Gaisl ◽  
Naser Musli ◽  
Patrick Baumgartner ◽  
Marc Meier ◽  
Silvana K Rampini ◽  
...  

BACKGROUND The health aspects, disease frequencies, and specific health interests of prisoners and refugees are poorly understood. Importantly, access to the health care system is limited for this vulnerable population. There has been no systematic investigation to understand the health issues of inmates in Switzerland. Furthermore, little is known on how recent migration flows in Europe may have affected the health conditions of inmates. OBJECTIVE The Swiss Prison Study (SWIPS) is a large-scale observational study with the aim of establishing a public health registry in northern-central Switzerland. The primary objective is to establish a central database to assess disease prevalence (ie, International Classification of Diseases-10 codes [German modification]) among prisoners. The secondary objectives include the following: (1) to compare the 2015 versus 2020 disease prevalence among inmates against a representative sample from the local resident population, (2) to assess longitudinal changes in disease prevalence from 2015 to 2020 by using cross-sectional medical records from all inmates at the Police Prison Zurich, Switzerland, and (3) to identify unrecognized health problems to prepare successful public health strategies. METHODS Demographic and health-related data such as age, sex, country of origin, duration of imprisonment, medication (including the drug name, brand, dosage, and release), and medical history (including the International Classification of Diseases-10 codes [German modification] for all diagnoses and external results that are part of the medical history in the prison) have been deposited in a central register over a span of 5 years (January 2015 to August 2020). The final cohort is expected to comprise approximately 50,000 to 60,000 prisoners from the Police Prison Zurich, Switzerland. RESULTS This study was approved on August 5, 2019 by the ethical committee of the Canton of Zurich with the registration code KEK-ZH No. 2019-01055 and funded in August 2020 by the “Walter and Gertrud Siegenthaler” foundation and the “Theodor and Ida Herzog-Egli” foundation. This study is registered with the International Standard Randomized Controlled Trial Number registry. Data collection started in August 2019 and results are expected to be published in 2021. Findings will be disseminated through scientific papers as well as presentations and public events. CONCLUSIONS This study will construct a valuable database of information regarding the health of inmates and refugees in Swiss prisons and will act as groundwork for future interventions in this vulnerable population. CLINICALTRIAL ISRCTN registry ISRCTN11714665; http://www.isrctn.com/ISRCTN11714665 INTERNATIONAL REGISTERED REPORT DERR1-10.2196/23973


Marine Drugs ◽  
2021 ◽  
Vol 19 (5) ◽  
pp. 241
Author(s):  
Shaden A. M. Khalifa ◽  
Eslam S. Shedid ◽  
Essa M. Saied ◽  
Amir Reza Jassbi ◽  
Fatemeh H. Jamebozorgi ◽  
...  

Cyanobacteria are photosynthetic prokaryotic organisms which represent a significant source of novel, bioactive, secondary metabolites, and they are also considered an abundant source of bioactive compounds/drugs, such as dolastatin, cryptophycin 1, curacin toyocamycin, phytoalexin, cyanovirin-N and phycocyanin. Some of these compounds have displayed promising results in successful Phase I, II, III and IV clinical trials. Additionally, the cyanobacterial compounds applied to medical research have demonstrated an exciting future with great potential to be developed into new medicines. Most of these compounds have exhibited strong pharmacological activities, including neurotoxicity, cytotoxicity and antiviral activity against HCMV, HSV-1, HHV-6 and HIV-1, so these metabolites could be promising candidates for COVID-19 treatment. Therefore, the effective large-scale production of natural marine products through synthesis is important for resolving the existing issues associated with chemical isolation, including small yields, and may be necessary to better investigate their biological activities. Herein, we highlight the total synthesized and stereochemical determinations of the cyanobacterial bioactive compounds. Furthermore, this review primarily focuses on the biotechnological applications of cyanobacteria, including applications as cosmetics, food supplements, and the nanobiotechnological applications of cyanobacterial bioactive compounds in potential medicinal applications for various human diseases are discussed.


Author(s):  
Kahler W. Stone ◽  
Kristina W. Kintziger ◽  
Meredith A. Jagger ◽  
Jennifer A. Horney

While the health impacts of the COVID-19 pandemic on frontline health care workers have been well described, the effects of the COVID-19 response on the U.S. public health workforce, which has been impacted by the prolonged public health response to the pandemic, has not been adequately characterized. A cross-sectional survey of public health professionals was conducted to assess mental and physical health, risk and protective factors for burnout, and short- and long-term career decisions during the pandemic response. The survey was completed online using the Qualtrics survey platform. Descriptive statistics and prevalence ratios (95% confidence intervals) were calculated. Among responses received from 23 August and 11 September 2020, 66.2% of public health workers reported burnout. Those with more work experience (1–4 vs. <1 years: prevalence ratio (PR) = 1.90, 95% confidence interval (CI) = 1.08−3.36; 5–9 vs. <1 years: PR = 1.89, CI = 1.07−3.34) or working in academic settings (vs. practice: PR = 1.31, CI = 1.08–1.58) were most likely to report burnout. As of September 2020, 23.6% fewer respondents planned to remain in the U.S. public health workforce for three or more years compared to their retrospectively reported January 2020 plans. A large-scale public health emergency response places unsustainable burdens on an already underfunded and understaffed public health workforce. Pandemic-related burnout threatens the U.S. public health workforce’s future when many challenges related to the ongoing COVID-19 response remain unaddressed.


2021 ◽  
Vol 9 (5) ◽  
pp. 1012
Author(s):  
Magdalena Zając ◽  
Magdalena Skarżyńska ◽  
Anna Lalak ◽  
Renata Kwit ◽  
Aleksandra Śmiałowska-Węglińska ◽  
...  

Reptiles are considered a reservoir of a variety of Salmonella (S.) serovars. Nevertheless, due to a lack of large-scale research, the importance of Reptilia as a Salmonella vector still remains not completely recognized. A total of 731 samples collected from reptiles and their environment were tested. The aim of the study was to assess the prevalence of Salmonella in exotic reptiles kept in Poland and to confirm Salmonella contamination of the environment after reptile exhibitions. The study included Salmonella isolation and identification, followed by epidemiological analysis of the antimicrobial resistance of the isolates. Implementation of a pathway additional to the standard Salmonella isolation protocol led to a 21% increase in the Salmonella serovars detection rate. The study showed a high occurrence of Salmonella, being the highest at 92.2% in snakes, followed by lizards (83.7%) and turtles (60.0%). The pathogen was also found in 81.2% of swabs taken from table and floor surfaces after reptile exhibitions and in two out of three egg samples. A total of 918 Salmonella strains belonging to 207 serovars and serological variants were obtained. We have noted the serovars considered important with respect to public health, i.e., S. Enteritidis, S. Typhimurium, and S. Kentucky. The study proves that exotic reptiles in Poland are a relevant reservoir of Salmonella.


Author(s):  
Cody Minks ◽  
Anke Richter

AbstractObjectiveResponding to large-scale public health emergencies relies heavily on planning and collaboration between law enforcement and public health officials. This study examines the current level of information sharing and integration between these domains by measuring the inclusion of public health in the law enforcement functions of fusion centers.MethodsSurvey of all fusion centers, with a 29.9% response rate.ResultsOnly one of the 23 responding fusion centers had true public health inclusion, a decrease from research conducted in 2007. Information sharing is primarily limited to information flowing out of the fusion center, with little public health information coming in. Most of the collaboration is done on a personal, informal, ad-hoc basis. There remains a large misunderstanding of roles, capabilities, and regulations by all parties (fusion centers and public health). The majority of the parties appear to be willing to work together, but there but there is no forward momentum to make these desires a reality. Funding and staffing issues seem to be the limiting factor for integration.ConclusionThese problems need to be urgently addressed to increase public health preparedness and enable a decisive and beneficial response to public health emergencies involving a homeland security response.


Author(s):  
Makoto Ogata

Abstract Carbohydrates play important and diverse roles in the fundamental processes of life. We have established a method for accurately and a large scale synthesis of functional carbohydrates with diverse properties using a unique enzymatic method. Furthermore, various artificial glycan-conjugated molecules have been developed by adding these synthetic carbohydrates to macromolecules and to middle and low molecular weight molecules with different properties. These glycan-conjugated molecules have biological activities comparable to or higher than those of natural compounds, and present unique functions. In this review, several synthetic glycan-conjugated molecules are taken as examples to show design, synthesis and function.


2016 ◽  
Vol 10 (4) ◽  
pp. 631-632 ◽  
Author(s):  
Mary Anne Duncan ◽  
Maureen F. Orr

AbstractWhen a large chemical incident occurs and people are injured, public health agencies need to be able to provide guidance and respond to questions from the public, the media, and public officials. Because of this urgent need for information to support appropriate public health action, the Agency for Toxic Substances and Disease Registry (ATSDR) of the US Department of Health and Human Services has developed the Assessment of Chemical Exposures (ACE) Toolkit. The ACE Toolkit, available on the ATSDR website, offers materials including surveys, consent forms, databases, and training materials that state and local health personnel can use to rapidly conduct an epidemiologic investigation after a large-scale acute chemical release. All materials are readily adaptable to the many different chemical incident scenarios that may occur and the data needs of the responding agency. An expert ACE team is available to provide technical assistance on site or remotely. (Disaster Med Public Health Preparedness. 2016;10:631–632)


PEDIATRICS ◽  
1963 ◽  
Vol 32 (3) ◽  
pp. 344-346

Recommendations were made in view of the following facts: (1) the need for further information on the mechanisms involved in the phenotypic expressions of phenylketonuria; (2) the present lack of adequate data on the effectiveness of the Guthrie Inhibition Assay, in terms of number of cases which may be missed, factors making for positive determinations and providing other information on which to evaluate the appropriateness of the large-scale screening program proposed; (3) the undesirability of deploying inordinate resources in the evaluation of the Guthrie Inhibition Assay to the detriment of the needs of other areas of child health including phenylketonuria; (4) the indications that a multi-faceted approach to phenylketonuria would be productive, not only in resolving the problems involving this disorder but also as a model for the investigation of and application to the treatment of other genetic diseases; (5) the possibility that the Guthrie Inhibition Assay could be a useful tool in the early detection, treatment and investigation of phenylketonuria; and (6) the fact that other state health departments are participating in the Guthrie Field Trials, indicating that the California State Department of Public Health should apply its resources to a more intensive study of PKU and detection methods. The consultants made the following recommendations, through resolution, to the California State Department of Public Health. It was resolved that: 1. The State of California not be responsible at this time for initiating or recommending that the Guthrie procedure be accomplished on a state-wide basis in all newborn nurseries (one dissent). 2. The State of California initiate and coordinate the development of pilot studies in selected hospitals and medical centers throughout the State in the investigation of phenylketonuria, utilizing the Guthrie Inhibition Assay or other tests. 3. A scientific committee be appointed immediately as an advisory committee to the State Department of Public Health to develop recommendations for carrying out the suggested investigations. 4. A registry for phenylketonuria and other diseases (as listed in the recommendations by the Subcommittee on Human Genetics) be established within the framework of the State organization.


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