3-Aminovinylquinoxalines are readily accessible from (hetero)aryl glyoxylic acids or heterocyclic π-nucleophiles by consecutive four- and five-component syntheses in the sense of an activation-alkynylation-cyclocondensation-addition sequence or glyoxylation-alkynylation-cyclocondensation-addition sequence in good yields. The title compounds are highly fluorescent with pronounced emission solvatochromicity and protochromic fluorescence quenching. Time-resolved fluorescence spectroscopy furnishes radiative and nonradiative fluorescence decay rates in various solvent polarities. The electronic structure is corroborated by DFT and TD-DFT calculations rationalizing the observed spectroscopic effects.
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http://dx.doi.org/10.1021/acs.joc.6b02581 | DOI Listing |
J Mol Model
October 2024
Biochemistry and Structural Biology Division, CSIR-Central Drug Research Institute, Sector 10, Jankipuram Extension, Sitapur Road, Lucknow, 226031, India.
Context: Alpha-glucosidase enzyme is considered an important therapeutic target for controlling hyperglycemia associated with type 2 diabetes. Novel scaffolds identified as potential alpha-glucosidase inhibitors from the Maybridge library utilizing pharmacophore modeling, molecular docking and biological evaluation are reported in this manuscript.
Method: A total of 51 xanthone series scaffolds previously reported as alpha-glucosidase inhibitors were collected and used as training and test sets.
J Prev (2022)
December 2024
School of Public Health and Safety, Shahid Beheshti University of Medical Sciences, Tabnak Ave., Daneshjou Blvd, Velenjak, P.O. Box 19835-35511, Tehran, Iran.
Adolescence is characterized by many changes and these changes differentiate adolescents' self-care needs. The use of smartphones and tablets to provide healthcare services has expanded, and the user-centered design could help to create mobile applications based on users' needs. Therefore, the present study aimed to identify the data requirements and key features of mobile application for adolescent self-care from a stakeholder perspective.
View Article and Find Full Text PDFMaterials (Basel)
August 2024
Department of Materials Science and Engineering, Norwegian University of Science and Technology (NTNU), 7034 Trondheim, Norway.
The relationship between slag structure and viscosity is studied, employing Raman spectroscopy for the five-component slag system of MnO-SiO-CaO-AlO-MgO and its subsystems. This study aims to investigate the influence of variations in slag composition on viscosity, which is crucial for optimizing industrial processes. Based on industrial slag compositions produced in a silicomanganese submerged arc furnace, 17 slags with a fixed content of MnO of 10 wt% are synthesized with varying contents of SiO of 33 to 65 wt%; CaO within the range of 14 to 40 wt%; and fixed contents of AlO and MgO of 17 and 6 wt%, respectively.
View Article and Find Full Text PDFJ Am Chem Soc
June 2024
Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
The sunlight-driven reduction of CO into fuels and platform chemicals is a promising approach to enable a circular economy. However, established optimization approaches are poorly suited to multivariable multimetric photocatalytic systems because they aim to optimize one performance metric while sacrificing the others and thereby limit overall system performance. Herein, we address this multimetric challenge by defining a metric for holistic system performance that takes multiple figures of merit into account, and employ a machine learning algorithm to efficiently guide our experiments through the large parameter matrix to make holistic optimization accessible for human experimentalists.
View Article and Find Full Text PDFLancet Glob Health
May 2024
Clinical, Assessment, Regulatory, Evaluation Unit, International Vaccine Institute, Seoul, South Korea.
Background: In October, 2017, WHO launched a strategy to eliminate cholera by 2030. A primary challenge in meeting this goal is the limited global supply capacity of oral cholera vaccine and the worsening of cholera outbreaks since 2021. To help address the current shortage of oral cholera vaccine, a WHO prequalified oral cholera vaccine, Euvichol-Plus was reformulated by reducing the number of components and inactivation methods.
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