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Métodos Terapêuticos e Terapias MTCI
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1.
Molecules ; 26(8)2021 Apr 12.
Artigo em Inglês | MEDLINE | ID: mdl-33921289

RESUMO

The recent coronavirus disease 2019 (COVID-19) pandemic is a global threat for healthcare management and the economic system, and effective treatments against the pathogenic severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus responsible for this disease have not yet progressed beyond the developmental phases. As drug refinement and vaccine progression require enormously broad investments of time, alternative strategies are urgently needed. In this study, we examined phytochemicals extracted from Avicennia officinalis and evaluated their potential effects against the main protease of SARS-CoV-2. The antioxidant activities of A. officinalis leaf and fruit extracts at 150 µg/mL were 95.97% and 92.48%, respectively. Furthermore, both extracts displayed low cytotoxicity levels against Artemia salina. The gas chromatography-mass spectroscopy analysis confirmed the identifies of 75 phytochemicals from both extracts, and four potent compounds, triacontane, hexacosane, methyl linoleate, and methyl palminoleate, had binding free energy values of -6.75, -6.7, -6.3, and -6.3 Kcal/mol, respectively, in complexes with the SARS-CoV-2 main protease. The active residues Cys145, Met165, Glu166, Gln189, and Arg188 in the main protease formed non-bonded interactions with the screened compounds. The root-mean-square difference (RMSD), root-mean-square fluctuations (RMSF), radius of gyration (Rg), solvent-accessible surface area (SASA), and hydrogen bond data from a molecular dynamics simulation study confirmed the docked complexes' binding rigidity in the atomistic simulated environment. However, this study's findings require in vitro and in vivo validation to ensure the possible inhibitory effects and pharmacological efficacy of the identified compounds.


Assuntos
Avicennia/química , Tratamento Farmacológico da COVID-19 , Compostos Fitoquímicos/uso terapêutico , SARS-CoV-2/metabolismo , Antioxidantes/química , Antioxidantes/metabolismo , Antioxidantes/uso terapêutico , Avicennia/metabolismo , Sítios de Ligação , COVID-19/patologia , COVID-19/virologia , Frutas/química , Frutas/metabolismo , Humanos , Simulação de Acoplamento Molecular , Simulação de Dinâmica Molecular , Álcool Feniletílico/química , Álcool Feniletílico/metabolismo , Álcool Feniletílico/uso terapêutico , Fenilpropionatos/química , Fenilpropionatos/metabolismo , Fenilpropionatos/uso terapêutico , Compostos Fitoquímicos/química , Compostos Fitoquímicos/metabolismo , Folhas de Planta/química , Folhas de Planta/metabolismo , SARS-CoV-2/isolamento & purificação , Proteínas da Matriz Viral/química , Proteínas da Matriz Viral/metabolismo
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