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DFT Investigations and Molecular Docking as Potent Inhibitors of SARS-CoV-2 Main Protease of Novel Pyrimidine Dione Derivatives.

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Title: DFT Investigations and Molecular Docking as Potent Inhibitors of SARS-CoV-2 Main Protease of Novel Pyrimidine Dione Derivatives.
Authors: Shehab WS; Department of Chemistry, Faculty of Science, Zagazig University, Zagazig 44519, Egypt.; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Al-Farahidi University, Baghdad, Iraq., Mohammed JH; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Karbala, Karbala, Iraq., Magdy N; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Al-Farahidi University, Baghdad, Iraq., Zordok WA; Department of Chemistry, Faculty of Science, Zagazig University, Zagazig 44519, Egypt., Jaremko M; Biological and Environmental Science and Engineering (BESE), King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia., Elsayed DA; Department of Chemistry, Faculty of Science, Zagazig University, Zagazig 44519, Egypt.; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Al-Farahidi University, Baghdad, Iraq.
Source: Biochemistry research international [Biochem Res Int] 2025 Aug 11; Vol. 2025, pp. 7961294. Date of Electronic Publication: 2025 Aug 11 (Print Publication: 2025).
Publication Type: Journal Article
Journal Info: Publisher: Wiley Country of Publication: United States NLM ID: 101546751 Publication Model: eCollection Cited Medium: Print ISSN: 2090-2247 (Print) NLM ISO Abbreviation: Biochem Res Int Subsets: PubMed not MEDLINE
Database: MEDLINE Ultimate
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  Data: <searchLink fieldCode="AU" term="%22Shehab+WS%22">Shehab WS</searchLink>; Department of Chemistry, Faculty of Science, Zagazig University, Zagazig 44519, Egypt.; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Al-Farahidi University, Baghdad, Iraq.<br /><searchLink fieldCode="AU" term="%22Mohammed+JH%22">Mohammed JH</searchLink>; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Karbala, Karbala, Iraq.<br /><searchLink fieldCode="AU" term="%22Magdy+N%22">Magdy N</searchLink>; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Al-Farahidi University, Baghdad, Iraq.<br /><searchLink fieldCode="AU" term="%22Zordok+WA%22">Zordok WA</searchLink>; Department of Chemistry, Faculty of Science, Zagazig University, Zagazig 44519, Egypt.<br /><searchLink fieldCode="AU" term="%22Jaremko+M%22">Jaremko M</searchLink>; Biological and Environmental Science and Engineering (BESE), King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia.<br /><searchLink fieldCode="AU" term="%22Elsayed+DA%22">Elsayed DA</searchLink>; Department of Chemistry, Faculty of Science, Zagazig University, Zagazig 44519, Egypt.; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Al-Farahidi University, Baghdad, Iraq.
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  Data: <searchLink fieldCode="JN" term="%22101546751%22">Biochemistry research international</searchLink> [Biochem Res Int] 2025 Aug 11; Vol. 2025, pp. 7961294. <i>Date of Electronic Publication: </i>2025 Aug 11 (<i>Print Publication: </i>2025).
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