Structural and in silico studies of 2-pyridyl-decorated 2-amino-1,3,5-triazine with a potency against SARS-CoV-2 proteins
Computational studies of 2-amino-4,6-bis(2-pyridyl)-1,3,5-triazine (NH2Py2T), which is of interest both as a ligand for coordination chemistry and as a precursor for further functionalization due to the presence of the NH2 functionality, are reported. Three isomeric structures were considered. Descr...
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Académie des sciences
2024-06-01
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| Series: | Comptes Rendus. Chimie |
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| Online Access: | https://comptes-rendus.academie-sciences.fr/chimie/articles/10.5802/crchim.290/ |
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| author | Safin, Damir A. |
| author_facet | Safin, Damir A. |
| author_sort | Safin, Damir A. |
| collection | DOAJ |
| description | Computational studies of 2-amino-4,6-bis(2-pyridyl)-1,3,5-triazine (NH2Py2T), which is of interest both as a ligand for coordination chemistry and as a precursor for further functionalization due to the presence of the NH2 functionality, are reported. Three isomeric structures were considered. Descriptors and potential corrosion inhibition properties for a series of metals used in implants were examined by DFT calculations. ADMET properties were estimated using a set of online tools. Potential inhibition properties toward a number of SARS-CoV-2 proteins were investigated using molecular docking, which showed the best binding score with Nsp3-MES. Stability of complexes of NH2Py2T with the considered proteins was also studied using molecular dynamics simulations, which showed that complex with Mpro is the most stable, while complex with PLpro is unstable. |
| format | Article |
| id | doaj-art-c6a54005d80a4bda834662dfa1e3c2bd |
| institution | Kabale University |
| issn | 1878-1543 |
| language | English |
| publishDate | 2024-06-01 |
| publisher | Académie des sciences |
| record_format | Article |
| series | Comptes Rendus. Chimie |
| spelling | doaj-art-c6a54005d80a4bda834662dfa1e3c2bd2025-02-07T13:39:46ZengAcadémie des sciencesComptes Rendus. Chimie1878-15432024-06-0127G115316610.5802/crchim.29010.5802/crchim.290Structural and in silico studies of 2-pyridyl-decorated 2-amino-1,3,5-triazine with a potency against SARS-CoV-2 proteinsSafin, Damir A.0https://orcid.org/0000-0002-9080-7072Scientific and Educational and Innovation Center for Chemical and Pharmaceutical Technologies, Ural Federal University named after the First President of Russia B.N. Yeltsin, Mira Str. 19, 620002 Ekaterinburg, Russian Federation; University of Tyumen, Volodarskogo Str. 6, 625003 Tyumen, Russian FederationComputational studies of 2-amino-4,6-bis(2-pyridyl)-1,3,5-triazine (NH2Py2T), which is of interest both as a ligand for coordination chemistry and as a precursor for further functionalization due to the presence of the NH2 functionality, are reported. Three isomeric structures were considered. Descriptors and potential corrosion inhibition properties for a series of metals used in implants were examined by DFT calculations. ADMET properties were estimated using a set of online tools. Potential inhibition properties toward a number of SARS-CoV-2 proteins were investigated using molecular docking, which showed the best binding score with Nsp3-MES. Stability of complexes of NH2Py2T with the considered proteins was also studied using molecular dynamics simulations, which showed that complex with Mpro is the most stable, while complex with PLpro is unstable.https://comptes-rendus.academie-sciences.fr/chimie/articles/10.5802/crchim.290/TriazinePyridineComputational studyMolecular dockingMolecular dynamicsDFTCOVID-19 |
| spellingShingle | Safin, Damir A. Structural and in silico studies of 2-pyridyl-decorated 2-amino-1,3,5-triazine with a potency against SARS-CoV-2 proteins Comptes Rendus. Chimie Triazine Pyridine Computational study Molecular docking Molecular dynamics DFT COVID-19 |
| title | Structural and in silico studies of 2-pyridyl-decorated 2-amino-1,3,5-triazine with a potency against SARS-CoV-2 proteins |
| title_full | Structural and in silico studies of 2-pyridyl-decorated 2-amino-1,3,5-triazine with a potency against SARS-CoV-2 proteins |
| title_fullStr | Structural and in silico studies of 2-pyridyl-decorated 2-amino-1,3,5-triazine with a potency against SARS-CoV-2 proteins |
| title_full_unstemmed | Structural and in silico studies of 2-pyridyl-decorated 2-amino-1,3,5-triazine with a potency against SARS-CoV-2 proteins |
| title_short | Structural and in silico studies of 2-pyridyl-decorated 2-amino-1,3,5-triazine with a potency against SARS-CoV-2 proteins |
| title_sort | structural and in silico studies of 2 pyridyl decorated 2 amino 1 3 5 triazine with a potency against sars cov 2 proteins |
| topic | Triazine Pyridine Computational study Molecular docking Molecular dynamics DFT COVID-19 |
| url | https://comptes-rendus.academie-sciences.fr/chimie/articles/10.5802/crchim.290/ |
| work_keys_str_mv | AT safindamira structuralandinsilicostudiesof2pyridyldecorated2amino135triazinewithapotencyagainstsarscov2proteins |