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

Document Type : Original Article

Authors

1 Chemistry Department, Faculty of Science, South Valley University

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

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

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.

Keywords

Egyptian Journal of Chemistry
Volume 65, Issue 132 - Serial Number 13
Special Issue: Chemistry and Global Challenges (Part B)
December 2022
Pages 1553-1560

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History

  • Receive Date: 20 January 2022
  • Revise Date: 21 February 2022
  • Accept Date: 08 March 2022

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