Education and Health Center, Federal University of Campina Grande, Cuite, Paraiba, Brazil.
Postgraduate Program in Natural Products and Synthetic Bioactive, Federal University of Paraiba, Joao Pessoa, Paraiba, Brazil.
Mini Rev Med Chem. 2021;21(18):2657-2730. doi: 10.2174/1389557520666200730161549.
Constant research on natural products has generated, over time, a large number of compounds with the potential to be evaluated in several biological tests and subsequently have been cataloged in databases that allow other researchers to perform virtual screenings of activity in various biological systems. This considerably reduces the time for the development of new drugs. This review describes the main databases of natural products available for searching bioactive compounds. It also describes the main features of virtual screening strategies for the identification of molecules with the potential to be used as new drugs. In addition, a search was made in the Web of Science database, using the search term "Virtual screening of natural products databases" from 2003 to 2018. The search criterion resulted in 230 articles, which had their abstracts evaluated with pertinence to the criteria required for this work, which are: a) be a research article; b) performing a virtual screening on databases of natural products or containing natural products; and c) works that identified drug candidate molecules. Based on these criteria, the bibliographic review on the topic was excluded. After this analysis, 104 works were selected for this review. We selected relevant papers describing the potential drug candidates that were distributed in 15 classes, of which the anticancer, antibacterial and anti-inflammatory hits were the most abundant. The works showing efforts to search for new molecules against various other diseases in distinct biological systems were also described. In this way, this work shows an overview of several methodologies and we hope they can help and inspire the development of new research to improve people's quality of life.
不断对天然产物进行研究，随着时间的推移，产生了大量具有在多种生物测试中进行评估潜力的化合物，并随后被编入数据库中，允许其他研究人员在各种生物系统中进行活性虚拟筛选。这大大缩短了新药开发的时间。本文综述了可用于搜索生物活性化合物的天然产物主要数据库。还描述了用于鉴定具有用作新药潜力的分子的虚拟筛选策略的主要特征。此外，在 Web of Science 数据库中，使用 2003 年至 2018 年的搜索词“天然产物数据库的虚拟筛选”进行了搜索。搜索标准得到了 230 篇文章，对其摘要进行了评估，符合本工作的标准：a）是研究文章；b）对天然产物数据库或包含天然产物的数据库进行虚拟筛选；c）鉴定候选药物分子的工作。基于这些标准，排除了该主题的文献综述。经过此分析，选择了 104 篇文章进行综述。我们选择了描述潜在候选药物的相关论文，这些论文分布在 15 个类别中，其中抗癌、抗菌和抗炎药物的含量最丰富。还描述了针对不同生物系统中的各种其他疾病寻找新分子的工作。通过这种方式，本文综述了几种方法，我们希望它们能够帮助和启发新的研究，以提高人们的生活质量。
