Laboratory of Computational Modeling of Drugs, Higher Medical & Biological School, South Ural State University, Chelyabinsk, 454008, Russia.
Future Med Chem. 2022 Apr;14(7):501-510. doi: 10.4155/fmc-2021-0271. Epub 2022 Mar 14.
Recent research shows that 3CLpro enzyme of SARS-CoV-2 is a significant target against COVID-19. Drug modeling allows the design of inhibitors of 3CLpro, but the accuracy of those methods remains unclear. Therefore, it is important to determine the trustworthiness of the designed ligand-receptor complexes. The authors built models for the reliability evaluation of 3CLpro complexes with ligands using an in-house developed AlteQ approach and complementarity principles. The models were based on 145 experimentally found 3CLpro complexes with ligands for five different binding sites. The obtained models correspond to linear regression with high values of correlation coefficients and can be successfully used to determine the reliability of the docked 3CLpro complexes with ligands.
最近的研究表明，SARS-CoV-2 的 3CLpro 酶是对抗 COVID-19 的一个重要靶点。药物建模允许设计 3CLpro 的抑制剂，但这些方法的准确性仍不清楚。因此，确定设计的配体-受体复合物的可信度是很重要的。作者使用内部开发的 AlteQ 方法和互补原理，为使用配体评估 3CLpro 复合物可靠性建立模型。该模型基于 145 个具有五个不同结合位点的配体的实验发现的 3CLpro 复合物。所得到的模型对应于具有高相关系数的线性回归，可以成功地用于确定与配体对接的 3CLpro 复合物的可靠性。
