The COVID-19 (SARS-CoV-2) pandemic is a global health emergency. Several highly effective vaccines have been developed, but the virus has been rapidly showing mutations that affect its characteristics, such as transmissibility. The possibility of mutations that affect the vaccine's ability to protect is somewhat alarming. The present study was developed in order that in this scenario, each new discovery is welcome, as well as the contribution to research for drugs of natural products of national origin. To this end, techniques allied to the design of new drugs were applied, molecular docking simulations and molecular dynamics using the protease Mpro (the main protease of SARS-CoV-2) as an enzymatic target and flavonoid ligands (class of natural products with reported antiviral pharmacological activity) selected from a library of natural products from Brazilian biodiversity. Results consistent with the literature were found, two ligands stood out both in docking simulations and in molecular dynamics and were suggested for later stages of drug design.
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