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DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine
In this work, quantum chemical descriptors and a vibrational analysis of 4-Phenylpyrimidine (4-PPy) were also investigated. Through conformational analysis, the most stable conformer can be determined. The geometry of the molecular structure was optimized by using the density functional theory (DFT)...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Elsevier B.V.
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9803264/ https://www.ncbi.nlm.nih.gov/pubmed/36619799 http://dx.doi.org/10.1016/j.molstruc.2022.134895 |