AI Article Synopsis
- The compound 4-(5-nitro-thiophen-2-yl)-pyrrolo[1,2-a] quinoxaline (5NOTAAPP) was synthesized through a simple, catalyst-free method, using 5-nitro-2-thiophene carboxaldehyde and 1-(2-aminophenyl)pyrrole and was characterized using several spectroscopic techniques.
- Structural confirmation was achieved via single-crystal X-ray diffraction, revealing a monoclinic crystal structure with specific unit cell dimensions.
- Molecular docking studies suggest that 5NOTAAPP effectively inhibits the Main protease 3CL associated with the COVID-19 virus, indicating its potential as a therapeutic agent.
Article Abstract
The title compound 4-(5-nitro-thiophen-2-yl)-pyrrolo[1,2-a] quinoxaline (5NOTAAPP) was obtained by a straightforward catalyst-free reaction of 5-nitro-2- thiophene carboxaldehyde and 1-(2-aminophenyl) pyrrole in methanol and was structurally characterized by FT IR, UV-Vis, NMR spectroscopic techniques and elemental analysis. The structure of the compound has been confirmed by the single-crystal X-ray diffraction technique. The compound crystallizes in a monoclinic crystal system with space group P2/c. Unit cell dimensions: = 12.2009(17) A, = 8.3544(9) A, = 13.9179(17) A and = 104.980(5) A. Hirshfeld surface analysis was carried out to understand the different intermolecular interactions. The two-dimensional fingerprint plot revealed the most prominent interactions in the compound. Theoretical calculations were executed using Density functional theory (DFT) by Gaussian09 software to develop optimized geometry and frontier molecular orbital analysis. Molecular docking studies revealed that the title compound is a potent inhibitor of Main protease 3CL with PDB ID: 6LU7, the viral protease which is responsible for the new Corona Virus Disease (COVID-19).
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9749918 | PMC |
| http://dx.doi.org/10.1016/j.molstruc.2021.131932 | DOI Listing |
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