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Title: | Cribado in silico de una librería de nutracéuticos para identificar posibles tratamientos del virus SARS-CoV-2 mediante docking molecular |
Author: | Equisoain Redin, Mara |
Tutor: | Briansó, Ferran |
Others: | Valencia Delgadillo, Jorge |
Abstract: | The SARS-CoV-2 coronavirus, responsible for the pandemic that began in Wuhan, China, in late 2019 has posed significant threats to both health and the international economy. The high number of contagions, the absence of consensus on treatment and the uncertainty of what the new vaccines will bring, holds a need to seek alternative treatments. The genomic sequence of the virus as well as the crystalline structures of its main proteins are available. Nutraceuticals, which are active compounds present in food can be a promising and quick solution.Therefore, this work aims to identify potential nutraceuticals that can be used for the treatment of COVID-19. To do this, virtual screening based on molecular docking is carried out using a local software and an online server. First, a nutraceutical library, a decoy library and the crystalline structures of two potential COVID-19 targets were obtained from different databases. Both the nutraceutical library and proteins were preprocessed. Virtual screening was then performed using a local software and an online server. Finally, the results were visualized and their pharmacokinetic properties analyzed. The best-resulting compounds were Treonine and Ginsenosid C. From he nutraceuticals obtained in the work, experimental in vivo studies could be carried out to assess the viability of them as antivirals against SARS-CoV-2. |
Keywords: | molecular docking SARS-CoV-2 nutraceutical |
Document type: | info:eu-repo/semantics/masterThesis |
Issue Date: | 1-Jan-2021 |
Publication license: | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
Appears in Collections: | Trabajos finales de carrera, trabajos de investigación, etc. |
Files in This Item:
File | Description | Size | Format | |
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mequisoainredinTFM0121memoria.pdf | Memoria del TFM | 1,45 MB | Adobe PDF | View/Open |
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