Design, Synthesis, Molecular docking ADMET and anti-bacterial activities of some new benzamides and their corresponding quinazolinone derivatives

Document Type : Original Article

Authors

1 Department of Chemistry, college of education, Salahaddin University-Erbil

2 Department of Chemistry, College of Education, Salahaddin University – Hawler, Erbil-Kurdistan, Iraq

Abstract

In this study, novel benzamide derivatives were synthesized from the ring opening of benzoxazin-4-one in conduction with primary aromatic amines in relatively short reaction durations (1-5) minutes. In just a few minutes, sulphuric acid was utilized to cyclodehydration of benzamide derivatives into quinazolinones intramolecularly. FT-IR, 1H-NMR, 13C-NMR, and DEPT -135- 13C-NMR were used to characterize the structure of newly synthesized compounds, and single crystal X-Ray was used to confirm the structure of compound 3a. The synthesized compounds were shown to have potent antibacterial activity against microorganisms, and a molecular docking analysis revealed a favorable binding contact with the target bacterial DNA gyrase (PDB ID: 1KZN) of S. aureus. Furthermore, in silico ADMET calculations were performed for all synthesized compounds that showed promise when compared to conventional ciprofloxacin.

Keywords

Egyptian Journal of Chemistry
Volume 65, Issue 132 - Serial Number 13
Special Issue: Chemistry and Global Challenges (Part B)
December 2022
Pages 1517-1530

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History

  • Receive Date: 21 June 2022
  • Revise Date: 02 October 2022
  • Accept Date: 31 October 2022

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