Towards the discovery of molecules with anti-COVID-19 activity: Relationships between screening and docking results

doi:10.26565/2220-637X-2024-42-01

Dmytro Anokhin V. N. Karazin Kharkiv National University, 4 Svobody sq., Kharkiv, 61022, Ukraine https://orcid.org/0000-0002-4958-2692
Sergiy Kovalenko V. N. Karazin Kharkiv National University, 4 Svobody sq., Kharkiv, 61022, Ukraine https://orcid.org/0000-0003-2222-8180
Pavlo Trostianko V. N. Karazin Kharkiv National University, 4 Svobody sq., Kharkiv, 61022, Ukraine https://orcid.org/0000-0002-1333-9375
Alexander Kyrychenko V. N. Karazin Kharkiv National University, 4 Svobody sq., Kharkiv, 61022, Ukraine https://orcid.org/0000-0002-6223-0990
Anton Zakharov V. N. Karazin Kharkiv National University, 4 Svobody sq., Kharkiv, 61022, Ukraine https://orcid.org/0000-0002-9120-8469
Tetiana Zubatiuk Mellon College of Science, Carnegie Mellon University, Department of Chemistry, Pittsburgh, Pennsylvania 15213, USA https://orcid.org/0000-0002-2866-7849
Volodymyr Ivanov V. N. Karazin Kharkiv National University, 4 Svobody sq., Kharkiv, 61022, Ukraine https://orcid.org/0000-0003-2297-9048
Oleg Kalugin V. N. Karazin Kharkiv National University, 4 Svobody sq., Kharkiv, 61022, Ukraine https://orcid.org/0000-0003-3273-9259

DOI: https://doi.org/10.26565/2220-637X-2024-42-01

Keywords: QSAR, Docking, Pharmacophore, Logistic Regression

Abstract

The study presents the results of a combined approach to the theoretical description of potential antiviral activity against COVID-19. We found that pharmacophore screening based on limited experimental data on "protein-ligand" binding complexes might have low predictive ability. Therefore, in this study, we build a model based on the statistical description of QSAR for data obtained from docking which serves as a basis for adequate prediction of ligand activity. We use the logistic regression to construct the predictive model for the main protease M^pro inhibitors.

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Towards the discovery of molecules with anti-COVID-19 activity: Relationships between screening and docking results

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