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Computational studies of closely related 2-cyanopyrimidine, pyrimidine-2-carboximidamide and 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine with a potency against SARS-CoV-2

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Abstract

2-Cyanopyrimidine (2-CN-Pym), pyrimidine-2-carboximidamide (Pym-2-cia) and 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TPymT), which are related to each other through chemical transformations from 2-CN-Pym through Pym-2-cia to TPymT, were computationally studied. The structures of all the reported compounds were optimized by the DFT calculations to reveal their fine features (electronic and optical). ADMET properties of 2-CN-Pym, Pym-2-cia and TPymT were also predicted using a set of online tools (SwissADME, BOILED-Egg and ProTox-II). Potential inhibition activity of 2-CN-Pym, Pym-2-cia and TPymT toward a series of the SARS-CoV-2 proteins was studied using a molecular docking approach, which revealed that for the applied proteins, both 2-CN-Pym and Pym-2-cia are the best inhibitors of RdRp-RNA, while TPymT exhibits the best activity toward nonstructural protein 14 (N7-MTase).

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Arts and Sciences, University of Gaziantep, 27310, Gaziantep, Turkey

    Tugba Taskin-Tok

  2. Department of Bioinformatics and Computational Biology, Institute of Health Sciences, University of Gaziantep, 27310, Gaziantep, Turkey

    Tugba Taskin-Tok

  3. University of Tyumen, Volodarskogo Str. 6, 625003, Tyumen, Russian Federation

    Damir A. Safin

  4. Scientific and Educational and Innovation Center for Chemical and Pharmaceutical Technologies, Ural Federal University named after the First President of Russia B.N. Yeltsin, 620002, Ekaterinburg, Russian Federation

    Damir A. Safin

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  1. Tugba Taskin-Tok
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Taskin-Tok, T., Safin, D.A. Computational studies of closely related 2-cyanopyrimidine, pyrimidine-2-carboximidamide and 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine with a potency against SARS-CoV-2. Monatsh Chem 155, 57–71 (2024). https://doi.org/10.1007/s00706-023-03133-9

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