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 | ||
| Egyptian Journal of Chemistry | ||
| Volume 65, Issue 132, December 2022, Pages 1553-1560 PDF (864.54 K) | ||
| Document Type: Original Article | ||
| DOI: 10.21608/ejchem.2022.117407.5296 | ||
| Authors | ||
| Amal Ibrahim1; Ahmed Mosallam2; Mohamed Taha2; Hussain Temairk3; Aboubakr Ahmed* 3 | ||
| 1Chemistry Department, Faculty of Science, South Valley University | ||
| 2Chemistry Department, Faculty of Science, South Valley University, 83523 Qena, | ||
| 3Chemistry 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 | ||
| quinazolin-2,4-dione; molecular docking; covid-19; binding affinity | ||
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