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Synthesis and In silico Docking Study of Some New Quinazolin-2,4-diones Targeting COVID-19 (SARS-Cov-2) Main Protease: A Search for Anti-Covid19 Drug Candidates

Article

Last updated: 01 Jan 2025

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Abstract

In the present study, a new series of quinazolin-2,4-dione analogues was synthesized by reaction of 4-(2,4-Dioxo-1,4-dihydro-2H-quinazolin-3-yl)-benzoyl chloride 1 with diphenyl amines in presence of triethyl amine (TEA) and dioxane. The newly compounds 2-6 were structurally confirmed by means of spectral techniques such as IR, 1H-NMR, 13C-NMR, MS and elemental analysis. Moreover, an in silico molecular docking analysis of the newly compounds was performed to identify new potential therapeutic agents against Covid-19, targeting main protease (Mpro) enzyme. The compound 4 exhibited the highest binding affinity against the target. In addition, in silico drug-likeness and ADMET (absorption, distribution, metabolism, excretion, and toxicity) findings exhibited that compound 4 obeyed Lipinski's rule of five and could be used as drug candidate to combat Covid-19 disease.

DOI

10.21608/ejchem.2022.117407.5296

Keywords

quinazolin-2,4-dione, Molecular docking, COVID-19, binding affinity

Authors

First Name

Amal

Last Name

Ibrahim

MiddleName

-

Affiliation

Chemistry Department, Faculty of Science, South Valley University

Email

amalothman333@sci.svu.edu.eg

City

-

Orcid

-

First Name

Ahmed

Last Name

Mosallam

MiddleName

-

Affiliation

Chemistry Department, Faculty of Science, South Valley University, 83523 Qena,

Email

ahmedmosallam522@gmail.com

City

Qena

Orcid

-

First Name

Mohamed

Last Name

Taha

MiddleName

-

Affiliation

Chemistry Department, Faculty of Science, South Valley University, 83523 Qena,

Email

bakooos2004@yahoo.com

City

-

Orcid

-

First Name

Hussain

Last Name

Temairk

MiddleName

-

Affiliation

Chemistry Department, Faculty of Science, South Valley University, 83523 Qena, Egypt

Email

hussaintemairk@gmail.com

City

-

Orcid

-

First Name

Aboubakr

Last Name

Ahmed

MiddleName

-

Affiliation

Chemistry Department, Faculty of Science, South Valley University, 83523 Qena, Egypt

Email

aboubakr.ahmed@sci.svu.edu.eg

City

Qena

Orcid

0000-0002-4616-0224

Volume

65

Article Issue

132

Related Issue

39238

Issue Date

2022-12-01

Receive Date

2022-01-20

Publish Date

2022-12-01

Page Start

1,553

Page End

1,560

Print ISSN

0449-2285

Online ISSN

2357-0245

Link

https://ejchem.journals.ekb.eg/article_269645.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=269645

Order

269,645

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

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

MainTitle

Synthesis and In silico Docking Study of Some New Quinazolin-2,4-diones Targeting COVID-19 (SARS-Cov-2) Main Protease: A Search for Anti-Covid19 Drug Candidates

Details

Type

Article

Created At

30 Dec 2024