Molecular Docking and DFT Study of Synthesized Oxazine Derivatives | ||
| Egyptian Journal of Chemistry | ||
| Article 23, Volume 65, Issue 7, July 2022, Pages 231-240 PDF (611.9 K) | ||
| Document Type: Original Article | ||
| DOI: 10.21608/ejchem.2021.102664.4755 | ||
| Authors | ||
| Dhafer S. Zinad1; Ahmed Mahal* 2; Ghazwan Ali Salman3; Omar Adil Shareef4; Mohammad Rizki Fadhil Pratama5 | ||
| 1Applied Science Department, University of Technology, Baghdad 10001, Iraq. | ||
| 2Department of Medical Biochemical Analysis, College of Health Technology, Cihan University-Erbil, Erbil, Kurdistan Region, Iraq | ||
| 3Department of Chemistry, College of Science, Mustansiriyah University, Baghdad 10052, Iraq | ||
| 4Department of Chemistry, College of Science, University of Mosul, Mosul 41002, Iraq | ||
| 5Department of Pharmacy, Faculty of Health Sciences, Muhammadiyah University of Palangkaraya, Palangka Raya 73111, Indonesia | ||
| Abstract | ||
| Molecular docking and DFT calculation have been investigated for the synthesized oxazine derivatives. Theoretical calculations including DFT study has investigated and proved the reactivity of compound 4 is the greatest among others as follow 4>2>5>3>1. On the other hand, the stability of compounds has been calculated to prove that compound 1 has the highest stability among others as follow 1>3>5>2>4. Antibacterial activity test was confirmed potent activity for all the synthesized derivatives against E. coli and S. aureus bacterial strains. The synthesized compounds including 2, 4 and 5 showed potent inhibitory activity against both bacterial strains compared to positive reference of tetracycline. Docking study revealed that oxazine derivatives with 4-chlorobenzamide group at position number 2 showed higher potency than tetracycline as antibacterial by inhibiting TetR | ||
| Keywords | ||
| Molecular Docking; DFT; heterocycles; oxazine; antibacterial activity | ||
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