Laboratoty of Nanobiotechnology, Institute of Biomedical Chemistry, Pogodinskaya Str. 10/8, 119121 Moscow, Russia.
Department of Chemistry, Sechenov First Moscow State Medical University (Sechenov University), 119991 Moscow, Russia.
Int J Mol Sci. 2022 May 27;23(11):6023. doi: 10.3390/ijms23116023.
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.
计算机建模是一种广泛应用于科学研究的方法，可根据分子结构预测化合物的生物活性、毒性、药代动力学和合成策略。本工作是按照 PRISMA 建议进行的文章系统评价，其中包含关于经典类黄酮与不同生物靶标相互作用的计算机建模信息。介绍了所使用的计算方法。此外，还讨论了类黄酮与与传染病、心血管和肿瘤疾病相关的不同靶标之间的亲和力。此外，还根据循证医学的原则提出并讨论了基于分子对接研究中偏倚风险的方法学。基于这些数据，确定了不同靶标中最活跃的类黄酮和先导化合物。结论是类黄酮是药物开发的有前途的对象，需要进一步通过体外、离体和体内模型进行药理学研究。
