In this present article, we reported a series of some new 2-[(4‑hydroxy-6-methylpyrimidin-2-yl)amino]-1-(4-substituted)ethanone derivatives 3(a-d) and the structures were confirmed by IR, NMR and Mass spectroscopic techniques. In vitro α-amylase and α-glucosidase inhibitory activity results suggested that the compounds 3c and 3d showed good percentage of inhibition. Compound 3d exhibited highest zone of inhibition against P. aeroginosa, E. coli, Shigella and Salmonella. In silico molecular docking study was performed with human lysosomal acid α-glucosidase and DNA gyrase proteins. Our synthesized compounds obeyed all five rules without any violations with good bioavailability. Density functional method was applied using Gaussian 09 software. The compounds were optimized through DFT/B3PW91 level with 6–31+G(d,p) basis set.
Язык оригиналаАнглийский
Номер статьи1307
ЖурналJournal of Molecular Structure
Номер выпуска1307
СостояниеОпубликовано - 5 июл. 2024

    Предметные области WoS

  • Химия, Физическая

    Предметные области ASJC Scopus

  • Inorganic Chemistry
  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry

ID: 54324081