In silico analysis of the supposed absence of therapeutic synergism in the association of hydroxychloroquine and azithromycin in COVID-19
DOI:
https://doi.org/10.33448/rsd-v9i11.9712Keywords:
ACE2; Azithromycin; CD147; COVID-19; Hydroxychloroquine; Molecular Docking Simulation.Abstract
A associação terapêutica entre hidroxicloroquina (HCQ) e azitromicina (AZI) foi considerada como terapia para COVID-19, no entanto, não está claro se ocorre uma ação sinérgica. Para melhor compreender esta associação terapêutica, este estudo teve como objetivo analisar a interação do HCQ e AZI com receptores humanos in silico.. A análise foi realizada por simulação de docking molecular. As interações químicas do HCQ e AZI com prováveis receptores no organismo humano, ACE2 e CD147, foram analisadas no software AutoDock Vina e os resultados analisados no software PyMol. Os conformadores HCQ-ACE2 e AZI-CD147 foram formados com energia de afinidade significativa de -7,0 Kcal / mol e -7,8 Kcal / mol, respectivamente. Apesar da interação entre HCQ e ACE2 poder prevenir a invasão das células pelo vírus, essa interação pode levar a efeitos colaterais graves. Por sua vez, a interação AZI-CD147 também pode atuar impedindo a entrada do vírus nas células. Além disso, de acordo com o in silicodados, a interação AZI-CD147 ocorreria de forma mais eficaz, o que leva a crer que a ação terapêutica do HCQ no COVID-19 não é tão relevante quanto a ação do AZI e não haveria sinergismo.
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Copyright (c) 2020 Bruna Fernandes; Luan Gabriel Pinto; Ériky Fernandes Guimarães Silva; Angélica De Fátima Marcussi ; Anderson Dillmann Groto; Kádima Nayara Teixeira
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