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Abstract：
Computer modeling is a method that is widely used in scientific investigations to predict the biological activity, toxicity, pharmacokinetics, and synthesis strategy of compounds based on the structure of the molecule. This work is a systematic review of articles performed in accordance with the recommendations of PRISMA and contains information on computer modeling of the interaction of classical flavonoids with different biological targets. The review of used computational approaches is presented. Furthermore, the affinities of flavonoids to different targets that are associated with the infection, cardiovascular, and oncological diseases are discussed. Additionally, the methodology of bias risks in molecular docking research based on principles of evidentiary medicine was suggested and discussed. Based on this data, the most active groups of flavonoids and lead compounds for different targets were determined. It was concluded that flavonoids are a promising object for drug development and further research of pharmacology by in vitro, ex vivo, and in vivo models is required.
摘要：
计算机建模是一种广泛用于科学研究以预测生物活性的方法。毒性,药代动力学，和基于分子结构的化合物的合成策略。这项工作是对根据PRISMA建议进行的文章的系统回顾，其中包含有关经典类黄酮与不同生物学靶标相互作用的计算机建模信息。对使用的计算方法进行了综述。此外，黄酮类化合物对与感染相关的不同靶标的亲和力，心血管,和肿瘤疾病的讨论。此外,提出并讨论了基于证据医学原理的分子对接研究中偏倚风险的方法论。根据这些数据,确定了不同目标的黄酮类化合物和铅化合物中最具活性的基团。结论黄酮类化合物是体外药物开发和进一步药理学研究的有希望的对象。离体,和体内模型是必需的。
