| Autor: |
A. Franklin Ebenazer, M. Saravanabhavan, K.S. Ramesh, Shabbir Muhammad, Abdullah G. Al-Sehemi, N. Sampathkumar |
| Rok vydání: |
2022 |
| Předmět: |
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| Zdroj: |
Journal of Physics and Chemistry of Solids. 170:110886 |
| ISSN: |
0022-3697 |
| DOI: |
10.1016/j.jpcs.2022.110886 |
| Popis: |
The recent COVID-19 outbreak caused by the novel coronavirus SARS-CoV-2 has an immense impact on global health and economy. Although vaccines are being used, urgent need of drugs based on natural products with high efficacy and safety is a pressing priority. Quinoline alkaloids are well known for their therapeutic action against malaria; initially, it was tried against Coronaviruses. It is a basic vital scaffold to design drugs with required biological and pharmacological activities. In this present study, a new quinoline compound was synthesized and characterized by spectroscopy techniques. Crystal structure was established by SCXRD analysis and data is used as an input to perform various computations. Additionally, using state-of-the-art quantum computational techniques, the geometry optimization and calculation of UV-Vis spectrum of 2F6M3CQ were performed at B3LYP/6-311G* level of theory. The optimized molecular geometric parameters as well as UV-Vis spectrum values are found to be in good agreement with their respective experimental results. The visualization of 3-D plots of FMO and MEP indicated the structure and reactivity trends of 2F6M3CQ molecule. Molecular docking methods were utilized to find the drug ability of 2F6M3CQ with M |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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Full Text from ScienceDirect