Dataset Information

The Exploration of Aroyltrimethylgermane as Potent Synthetic Origins and Their Preparation.

ABSTRACT: The synthetic utilities of acylgermanes are surprisingly rarely explored compared with their analogues. In this communication, the survey of aroyltrimethylgermane as potent synthetic origins has been studied. A variety of novel chemical transformations have been realized, including using the acylgermane group as a directing group in Rh-catalyzed aromatic C-H alkenylation reaction and Ir-catalyzed aromatic C-H amidation reactions. Additionally, a general approach for acylgermanes preparation has been established as well. The catalytic system proceeds effectively in the presence of Pd(OAc)₂/BINOL-based monophosphite (L11) and allows for the straightforward access to a wide range of functionalized acylgermanes in high yields.

SUBMITTER: Yuan Y

PROVIDER: S-EPMC6992900 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature

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The Exploration of Aroyltrimethylgermane as Potent Synthetic Origins and Their Preparation.

Yuan Yang Y Zhang Youcan Y Chen Bo B Wu Xiao-Feng XF

iScience 20191214 1

The synthetic utilities of acylgermanes are surprisingly rarely explored compared with their analogues. In this communication, the survey of aroyltrimethylgermane as potent synthetic origins has been studied. A variety of novel chemical transformations have been realized, including using the acylgermane group as a directing group in Rh-catalyzed aromatic C-H alkenylation reaction and Ir-catalyzed aromatic C-H amidation reactions. Additionally, a general approach for acylgermanes preparation has ...[more]

PMID: 31958754

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Project description:Dengue poses a persistent and widespread threat with no effective antiviral drug available till now. Several inhibitors have been developed by targeting the viral non-structural proteins including methyl transferase (NS5) of the dengue virus with possible therapeutic values. In this work, virtual screening, molecular docking, molecular dynamics simulations (200 ns), and assessments of free energy changes have been carried out to identify potential candidates from a database of flavonoids (ca. 2000) that may have good curative potential from the disease. The binding affinity of flavonoids, namely Genistein-7-glucoside (FLD1), 6'-O-Acetylgenistin (FLD2), 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-yl]oxychromen-4-one (FLD3), Glucoliquiritigenin (FLD4), and Chrysin-7-O-glucoronide (FLD5) showed the binding affinities of -10.2, -10.2, -10.1, -10.1, -9.9 kcal/mol, respectively, and possessed better values than that of the native ligand (-7.6 kcal/mol) and diclofenac sodium (-7.3 kcal/mol). Drug-likeness of the top five flavonoids were acceptable and no end-point toxicity was hinted by ADMET predictions. The stability of the protein-ligand complexes was accessed from 200 ns molecular dynamics simulations in terms of various geometrical parameters; RMSD, RMSF of residues, Rg, SASA, H-bond, and RPDF. The binding free energy changes of these adducts were calculated by the MM/PBSA solvation model with negative values (from -38.01±7.53 to -17.75±11.03 kcal/mol) indicating the sustained spontaneity of the forward reaction and favorability of the product formation. The geometrical and thermodynamic parameters inferred that the flavonoids could bind at the orthosteric site of the target protein of DENV-2 and could inhibit its functioning, possibly, resulting in the prevention of the disease. Overall, this study highlights the anti-DENV activity of five flavonoids, positioning them as promising candidates for further development as antiviral agents against dengue infection.

Project description:BackgroundEffective implementation of evidence-based practices (EBPs) remains a significant challenge. Numerous existing models and frameworks identify key factors and processes to facilitate implementation. However, there is a need to better understand how individual models and frameworks are applied in research projects, how they can support the implementation process, and how they might advance implementation science. This systematic review examines and describes the research application of a widely used implementation framework, the Exploration, Preparation, Implementation, Sustainment (EPIS) framework.MethodsA systematic literature review was performed to identify and evaluate the use of the EPIS framework in implementation efforts. Citation searches in PubMed, Scopus, PsycINFO, ERIC, Web of Science, Social Sciences Index, and Google Scholar databases were undertaken. Data extraction included the objective, language, country, setting, sector, EBP, study design, methodology, level(s) of data collection, unit(s) of analysis, use of EPIS (i.e., purpose), implementation factors and processes, EPIS stages, implementation strategy, implementation outcomes, and overall depth of EPIS use (rated on a 1-5 scale).ResultsIn total, 762 full-text articles were screened by four reviewers, resulting in inclusion of 67 articles, representing 49 unique research projects. All included projects were conducted in public sector settings. The majority of projects (73%) investigated the implementation of a specific EBP. The majority of projects (90%) examined inner context factors, 57% examined outer context factors, 37% examined innovation factors, and 31% bridging factors (i.e., factors that cross or link the outer system and inner organizational context). On average, projects measured EPIS factors across two of the EPIS phases (M = 2.02), with the most frequent phase being Implementation (73%). On average, the overall depth of EPIS inclusion was moderate (2.8 out of 5).ConclusionThis systematic review enumerated multiple settings and ways the EPIS framework has been applied in implementation research projects, and summarized promising characteristics and strengths of the framework, illustrated with examples. Recommendations for future use include more precise operationalization of factors, increased depth and breadth of application, development of aligned measures, and broadening of user networks. Additional resources supporting the operationalization of EPIS are available.

Dataset Information

The Exploration of Aroyltrimethylgermane as Potent Synthetic Origins and Their Preparation.

Publications

The Exploration of Aroyltrimethylgermane as Potent Synthetic Origins and Their Preparation.

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