Synthesis and molecular docking of pyrimidine derivatives as antibacterial agents

Abstract

In this study, we aimed to synthesise and evaluate the antimicrobial activity of sulphanilamide-condensed pyrimidine derivatives. The compounds were synthesised using a one-pot, three-component reaction. The structures of the synthesised compounds were confirmed using spectroscopic techniques such as FT-IR, 1H NMR, mass spectrometry, and elemental analysis. The antibacterial activity of all the synthesised compounds was tested against Escherichia coli (E. coli) and Bacillus subtilis (B. subtilis), two types of Gram-positive bacteria. The thiamine-pyrophosphate riboswitch E. coli and the purine riboswitch B. subtilis were chosen as targets to determine how compounds bind to them. The molecular docking data showed that compound 6f bound well and had the lowest binding energy in the active site areas of both targets. This was in line with the tests done in vitro. The majority of the compounds have been demonstrated to be antibacterial.

Keywords

• Pyrimidine derivative
• Compounds
• Binding energy
• Active site
• Antibacterial activity