Carrera Ingeniería Bioquímica

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Author: search.filters.author.Espín Sánchez, Daysi de LourdesSubject: search.filters.subject.BIOINFORMÁTICA

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    Cribado virtual de inhibidores de la enzima ARN polimerasa ARN-dependiente (RdRp) del virus SARS-CoV-2, empleando librerías de compuestos y homología estructural con ARN polimerasas virales
    (Universidad Técnica de Ambato. Facultad de Ciencia e Ingeniería en Alimentos y Biotecnología. Carrera de Ingeniería Bioquímica, 2021-01) Espín Sánchez, Daysi de Lourdes; García Solís, Mario Daniel
    In late 2019, an unknown human respiratory disease, later designated as COVID-19, emerged in Wuhan-China, caused by a new coronavirus denominated SARS-CoV-2. The exploration of the SARS-CoV-2 genome and the study of its life cycle have made it possible to identify potential pharmacological targets. One of the most promising is the RNA-dependent RNA polymerase enzyme (RdRp), a key component of the viral replication/transcription mechanism. In this context, the goal of this research was to perform the virtual screening of SARS-CoV-2 RdRp inhibitors, to identify the most appropriate according to the properties of their binding affinity to the enzyme. A homology analysis using protein databases determined that 65 viral polymerases share sequence similarities, secondary structure, or both, with that of SARS-CoV-2, while their multiple sequence alignment showed that the RdRp active site is highly conserved across species. Additionally, using GOLD, molecular docking essays were performed with two target sites identified in the enzyme, one corresponding to the active site and the other to a theoretical allosteric site, in which a total of 285 compounds were tested. Thus, the results show that the compounds R7112, 23E and Lopinavir bind to the active site, while Favipiravir, Triparanol and Anagliptin bind to the allosteric site could be potential inhibitors of RdRp and therefore, candidates for the development of drugs to treat COVID-19.