Molecular Docking and DFT Study of Synthesized Oxazine Derivatives

Document Type : Original Article

Authors

1 Applied Science Department, University of Technology, Baghdad 10001, Iraq.

2 Department of Medical Biochemical Analysis, College of Health Technology, Cihan University-Erbil, Erbil, Kurdistan Region, Iraq

3 Department of Chemistry, College of Science, Mustansiriyah University, Baghdad 10052, Iraq

4 Department of Chemistry, College of Science, University of Mosul, Mosul 41002, Iraq

5 Department 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

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  • Receive Date: 25 October 2021
  • Revise Date: 04 December 2021
  • Accept Date: 26 December 2021
  • First Publish Date: 26 December 2021