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210726

Molecular Docking and DFT Study of Synthesized Oxazine Derivatives

Article

Last updated: 22 Jan 2023

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Subjects

-

Tags

Pharmaceutical Chemistry

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

DOI

10.21608/ejchem.2021.102664.4755

Keywords

Molecular docking, DFT, Heterocycles, oxazine, Antibacterial activity

Authors

First Name

Dhafer

Last Name

Zinad

MiddleName

S.

Affiliation

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

Email

dhafer.s.zinad@uotechnology.edu

City

-

Orcid

0000-0002-8101-2788

First Name

Ahmed

Last Name

Mahal

MiddleName

-

Affiliation

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

Email

ahmed.mahal@cihanuniversity.edu.iq

City

Erbil

Orcid

0000-0002-6977-3752

First Name

Ghazwan

Last Name

Salman

MiddleName

Ali

Affiliation

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

Email

ghazwansalman@uomustansiriyah.edu.iq

City

-

Orcid

0000-0001-9925-1421

First Name

Omar

Last Name

Shareef

MiddleName

Adil

Affiliation

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

Email

omaradel75a@gmail.com

City

Mosul

Orcid

0000-0002-3002-6290

First Name

Mohammad

Last Name

Pratama

MiddleName

Rizki Fadhil

Affiliation

Department of Pharmacy, Faculty of Health Sciences, Muhammadiyah University of Palangkaraya, Palangka Raya 73111, Indonesia

Email

mohammadrizkifadhilpratama@gmail.com

City

Palangka Raya

Orcid

0000-0002-0727-4392

Volume

65

Article Issue

7

Related Issue

31861

Issue Date

2022-07-01

Receive Date

2021-10-25

Publish Date

2022-07-01

Page Start

231

Page End

240

Print ISSN

0449-2285

Online ISSN

2357-0245

Article File

EJCHEM_Volume 65_Issue 7_Pages 231-240.pdf

PDF . 626.6kB

Link

https://ejchem.journals.ekb.eg/article_210726.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=210726

Order

23

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

MainTitle

-

Details

Type

Article

Created At

22 Jan 2023