Synthesis of new pyrimidine derivatives and study their antibacterial activity: Computational and in vitro assessment
摘要
To identify novel antimicrobial candidates, a class of novel derivatives of pyrimidine and chalcone were synthesized and their biological activities were determined by in vitro and in silico analyses. Chalcone and pyrimidine derivatives were synthesized in a wet lab using various chemical reactions. Chalcones were prepared by reacting 4-hydroxy-3-nitro acetophenone with substituted benzaldehydes in a basic medium. Pyrimidine was synthesized in the presence of ethanol by reacting chalcones with thiourea and urea in basic medium. The Structures of the compounds were confirmed by (FTIR, 1HNMR, 13CNMR and Mass spectroscopy). In vitro and in silico assessments were conducted to verify the antibacterial activity of the synthesized compounds by analyzing the inhibition zones and molecular docking interactions against DNA gyrase in S. aureus and Escherichia coli. Upon analyzing the results of in vitro analysis, it was observed that compounds IIa, IIb, IIc, IId, IIe, IIIb, IIIf, and IVf inhibited the growth of both bacteria, indicating that these compounds might be potent against bacterial activity. To further confirm the inhibitory effect of the derived compounds, molecular docking was performed against the proteins of Escherichia coli and Staphylococcus species to explore their probable binding conformations. As a result, the high affinity of these compounds, as indicated by the molecular docking results, suggests that the majority of the compounds have demonstrated antibacterial activity against both gram-positive and gram-negative bacteria. In summary, compound IIIa may serve as a potentially strong dual Escherichia coli and Staphylococcus DNA gyrase.