Design, Synthesis, Molecular docking ADMET and anti-bacterial activities of some new benzamides and their corresponding quinazolinone derivatives | ||
| Egyptian Journal of Chemistry | ||
| Volume 65, Issue 132, December 2022, Pages 1517-1530 PDF (2.31 M) | ||
| Document Type: Original Article | ||
| DOI: 10.21608/ejchem.2022.146139.6359 | ||
| Authors | ||
| Mzgin M Ayoob* 1; farouq E Hawaiz2 | ||
| 1Department of Chemistry, college of education, Salahaddin University-Erbil | ||
| 2Department 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 | ||
| benzamides; quinazolinone; antibacterial; Docking study; In silico ADMET; X-ray crystallography | ||
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