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ANN-QSAR, Molecular Docking, ADMET Predictions, and Molecular Dynamics Studies of Isothiazole Derivatives to Design New and Selective Inhibitors of HCV Polymerase NS5B.
Pharmaceuticals (Basel)
December 2024
COSYS/IMSE, Université Gustave Eiffel, Champs-sur-Marne, 77454 Marne-la-Vallée, Cedex 2, France.
RNA polymerase (NS5B), serves as a crucial target for pharmaceutical interventions aimed at combating the hepatitis C virus (HCV), which poses significant health challenges worldwide. The present research endeavors to explore and implement a variety of advanced molecular modeling techniques that aim to create and identify innovative and highly effective inhibitors that specifically target the RNA polymerase enzyme. In this study, a QSAR investigation was carried out on a set of thirty-eight isothiazole derivatives targeting NS5B inhibition and thus hepatitis C virus (HCV) treatment.
View Article and Find Full Text PDFThiazole and Isothiazole Chemistry in Crop Protection.
J Agric Food Chem
January 2025
State Key Laboratory Breeding Base of Green Pesticide and Agricultural Bioengineering, Key Laboratory of Green Pesticide and Agricultural Bioengineering, Ministry of Education, Guizhou University, Huaxi District, Guiyang 550025, China.
Thiazole and isothiazole are types of five-membered heterocycles that contain both sulfur and nitrogen atoms. They have gained attention in the field of green pesticide research due to their low toxicity, strong biological activity, and ability to undergo diverse structural modifications. By incorporating thiazole and isothiazole groups into various compounds, researchers have been able to create a wide range of pesticides with broad-spectrum effectiveness.
View Article and Find Full Text PDFPhotochemical permutation of thiazoles, isothiazoles and other azoles.
Nature
November 2024
Institute of Organic Chemistry, RWTH Aachen University, Aachen, Germany.
Thiazoles and isothiazoles are privileged motifs in drug and agrochemical discovery. The synthesis of these derivatives is generally approached, designed and developed on a case-by-case basis. Sometimes, the lack of robust synthesis methods to a given target can pose considerable difficulties or even thwart the preparation of specific derivatives for further study.
View Article and Find Full Text PDFDesign, synthesis and antifungal activity of novel pyrazole-amide-isothiazole derivatives as succinate dehydrogenase inhibitors.
Food Chem
February 2025
School of Science, Xihua University, Chengdu 610039, People's Republic of China. Electronic address:
To discover new fungicides to protect food safety and quality, thirty-four novel pyrazole-amide-isothiazole compounds were designed, synthesised by using scaffold hopping theory for the first time. The bioactivity of all the target compounds against five plant pathogens (Including Penicillium digitatum, Physalospora piricola, Helminthosporium maydis, Sclerotinia sclerotiorum and Botrytis cinerea) were determined, the results showed that most of the compounds exhibited certain biological activities against B. cinerea in vitro.
View Article and Find Full Text PDFOxime chemistry in crop protection.
Pest Manag Sci
September 2024
Syngenta Crop Protection AG, Research Chemistry, Stein, Switzerland.
An overview is given on the significance of the oxime moiety in crop protection chemistry. This review focuses on the two most important aspects of agrochemical oximes, which are the occurrence and role of oxime groups in compounds with herbicidal, fungicidal and insecticidal activity, as well as the application of oxime derivatives as intermediates in the synthesis of crop protection agents not bearing any oxime function. Especially noteworthy is the fact, that in the synthesis of agrochemicals, oximes can be cyclized to isooxazoline, isoxazole, oxadiazole, oxazine, pyrrole, isothiazole and imidazole rings.
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