In silico approach of secondary metabolites from Brazilian herbal medicines to search for potential drugs against SARS‐CoV‐2

Amparo, Tatiane R.; Seibert, Janaína B.; Almeida, Tamires C.; Costa, Fernanda S. F.; Silveira, Benila M.; da Silva, Glenda N.; dos Santos, Orlando D. H.; de Souza, Gustavo H. B.

The new severe acute respiratory syndrome coronavirus (SARS‐CoV‐2) recently emerged as a worrying pandemic, with many confirmed cases and deaths globally. Therefore, there is a clear need for identifying effective therapeutic options and a review of secondary metabolites related to Brazilian herbal medicines was performed as a strategy for the discovery of new antiviral agents. To confirm this potential, an in silico screening of the identified compounds identified was also evaluated. The review was performed by the PubMed database and the selected natural compounds were subjected to in silico analysis such as QSAR, molecular docking and ADMET. 497 secondary metabolites were identified from 23 species. The in silico assays indicated 19 potential anti‐SARS‐CoV‐2 compounds, being triterpenes and phenolic compounds. The indicated compounds showed a high affinity with proteins considered as the main molecular targets against SARS‐CoV‐2 and parameters indicated low toxicity. In addition to Brazilian medicinal plants, these compounds can be found in other species and they can be a base for the synthesis of other anti‐COVID‐19 drugs. Therefore, this review is important to conduct researches that address the emerging need for drugs in COVID‐19 treatment.