Establishment of models for reliability evaluation of 3CLpro ligand-receptor complexes with different binding sites

Aim: 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. Method & materials: 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. Result & conclusion: 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.

Automated summary

The aim of this study was to determine the significance of the 3CLpro enzyme of SARS-CoV-2 as a target for COVID-19 and evaluate the accuracy of drug modeling methods. The authors developed a model using the AlteQ approach to assess the reliability of 3CLpro complexes with ligands, which showed high correlation coefficients and can be utilized to determine the reliability of docked 3CLpro complexes with ligands.