Synthesis and DFT calculations of 2-thioxo-1,2-dihydropyridine-3-carbonitrile as versatile precursors for novel pharmacophoric hybrid molecules
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2018.08.031
Abstract: Abstract Pyridine-2-(1H)-thiones were prepared by the reaction of the appropriate 1,3-diones with cyanothioacetamide. Based on DFT calculations, a molecular level understanding for this reaction mechanism gives for the first time a strong evidence for the… read more here.
Keywords: calculations thioxo; synthesis dft; dihydropyridine carbonitrile; carbonitrile versatile ... See more keywords
Synthesis, DFT and POM analyses of cytotoxicity activity of α-amidophosphonates derivatives: Identification of potential antiviral O,O-pharmacophore site
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.07.053
Abstract: Abstract In the present study, we investigated the cytotoxic activity of three compounds prepared starting from amino acids. These derivatives were evaluated for their in vitro antitumor activity against human cell lines ( PRI , K562… read more here.
Keywords: cytotoxicity; dft pom; activity; synthesis dft ... See more keywords
Coumarin-1,2,3-triazole hybrid derivatives: Green synthesis and DFT calculations
Sign Up to like & getrecommendations! Published in 2019 at "Synthetic Communications"
DOI: 10.1080/00397911.2018.1557686
Abstract: Abstract A series of new 1,2,3-triazole-coumarin hybrid system are synthesized from the click reaction between 3-azido coumarin and different aromatic terminal alkyne derivatives in a green manner. All compounds are characterized by IR, NMR and… read more here.
Keywords: coumarin triazole; derivatives green; green synthesis; hybrid derivatives ... See more keywords
Synthesis and DFT-NMR-guided structure revision of cremenolide
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DOI: 10.1080/14786419.2021.2023867
Abstract: Abstract The structure of an anti-plant pathogenic and plant growth-promoting nonenolide, namely cremenolide, was revised by an efficient combination of DFT-based theoretical NMR calculations and synthesis of a target diastereomer. Initially, the planar structure of… read more here.
Keywords: structure; dft nmr; nmr guided; structure revision ... See more keywords
Synthesis, DFT Studies, Molecular Docking and Biological Activity Evaluation of Thiazole-Sulfonamide Derivatives as Potent Alzheimer’s Inhibitors
Sign Up to like & getrecommendations! Published in 2023 at "Molecules"
DOI: 10.3390/molecules28020559
Abstract: Alzheimer’s disease is a major public brain condition that has resulted in many deaths, as revealed by the World Health Organization (WHO). Conventional Alzheimer’s treatments such as chemotherapy, surgery, and radiotherapy are not very effective… read more here.
Keywords: molecular docking; studies molecular; activity; docking biological ... See more keywords