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Updated: Sep 30, 2025

Determination of Protein-ligand Interactions Using Differential Scanning Fluorimetry
Published on: September 13, 2014
Establishment of models for reliability evaluation of 3CLpro ligand-receptor complexes with different binding sites
Vladislav Naumovich1, Maria Grishina1, Vladimir Potemkin1
1Laboratory of Computational Modeling of Drugs, Higher Medical & Biological School, South Ural State University, Chelyabinsk, 454008, Russia.
Abstract:
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.
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