3-Difluormethyl-5-carbomethoxy-2,4-pyrazole: Molecular mechanism of the formation and molecular docking study
| Autor: | Ali Barhoumi, Najia Ourhriss, Mohammed Elalaoui Belghiti, Mohammed Chafi, Asad Syed, Rajalaksh-manan Eswaramoorthy, Meenakshi Verma, Abdellah Zeroual, Karolina Zawadzińska, Radomir Jasiński |
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| Jazyk: | angličtina |
| Rok vydání: | 2023 |
| Předmět: | |
| Zdroj: | Current Chemistry Letters, Vol 12, Iss 3, Pp 477-488 (2023) |
| Druh dokumentu: | article |
| ISSN: | 1927-7296 1927-730X |
| DOI: | 10.5267/j.ccl.2023.3.008 |
| Popis: | Application of the Molecular Electron Density Theory (MEDT) for the exploration of the [3+2] cycloaddition processes between methyl propynoate 1 and difluoromethyldiazomethane T-1, have been implemented using the DFT/B3LYP/6-311(d,p) level of theory. According to an examination of conceptual DFT indices, difluoromethyldiazomethane (T-1) participates in this reaction as a nucleophile, while methyl propynoate (1) should be considered as an electrophile. This cyclization is regiospecific, as evidenced by the activation and reaction energies, this agrees with the experiment's findings. It was discovered throughout ELF analysis that analyzed [3+2] cycloaddition is realised by a two-step mechanism. In addition, study of interactions of the products studied in this paper with the protein protease Covid-19 (PDB ID: 7R98) were carried out, by means of molecular docking study). The results indicate that the occurrence of the transfer of the proton to the nitrogen atom, increases the affinity of these products to the protein (CA32-F1 and CA32-F2). |
| Databáze: | Directory of Open Access Journals |
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