Laboratório de Fitotecnologia, Universidade Federal de Ouro Preto, Ouro Preto, Brazil.
Laboratório de Pesquisas Clínicas, Universidade Federal de Ouro Preto, Ouro Preto, Brazil.
Phytother Res. 2021 Aug;35(8):4297-4308. doi: 10.1002/ptr.7097. Epub 2021 Apr 1.
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.
新型严重急性呼吸系统综合症冠状病毒（SARS-CoV-2）最近出现，成为令人担忧的全球大流行病，确诊病例和死亡人数众多。因此，显然需要确定有效的治疗选择，对与巴西草药相关的次生代谢物进行综述，作为发现新抗病毒药物的策略。为了证实这一潜力，还对鉴定出的化合物进行了计算机筛选评估。该综述通过 PubMed 数据库进行，选择的天然化合物进行了 QSAR、分子对接和 ADMET 等计算机分析。从 23 种植物中鉴定出 497 种次生代谢物。计算机分析表明有 19 种潜在的抗 SARS-CoV-2 化合物，包括三萜和酚类化合物。这些化合物与被认为是抗 SARS-CoV-2 的主要分子靶标蛋白具有很高的亲和力，参数表明其毒性低。这些化合物不仅存在于巴西药用植物中，还存在于其他物种中，它们可以作为合成其他抗 COVID-19 药物的基础。因此，进行药物研发以应对 COVID-19 治疗中新兴的药物需求，这项综述非常重要。
