Electron Density Analysis of SARS-CoV-2 RNA-Dependent RNA Polymerase Complexes |
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Authors: | Nadezhda Palko Maria Grishina Vladimir Potemkin |
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Affiliation: | Laboratory of Computational Modeling of Drugs, Higher Medical and Biological School, South Ural State University, 454080 Chelyabinsk, Russia |
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Abstract: | The work is devoted to the study of the complementarity of the electronic structures of the ligands and SARS-CoV-2 RNA-dependent RNA polymerase. The research methodology was based on determining of 3D maps of electron densities of complexes using an original quantum free-orbital AlteQ approach. We observed a positive relationship between the parameters of the electronic structure of the enzyme and ligands. A complementarity factor of the enzyme-ligand complexes has been proposed. The console applications of the AlteQ complementarity assessment for Windows and Linux (alteq_map_enzyme_ligand_4_win.exe and alteq_map_enzyme_ligand_4_linux) are available for free at the ChemoSophia webpage. |
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Keywords: | SARS-CoV-2 RNA-dependent RNA polymerase electron density analysis AlteQ complementarity |
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