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.
Highlights
RNA-dependent RNA polymerase (RdRp) is an essential enzyme for the life cycle of RNA viruses [1] and a promising drug target for many viruses, including SARS-CoV2 [2]
Several studies suggest that drugs targeting RdRp could inhibit SARS-CoV-2 [3,4,5]
The complementarity assessment was based on the overlap of the electron clouds of the ligand and the receptor
Summary
RNA-dependent RNA polymerase (RdRp) is an essential enzyme for the life cycle of RNA viruses [1] and a promising drug target for many viruses, including SARS-CoV2 [2]. The development of safe and effective inhibitors of SARS-CoV-2 RdRp is an important problem. Such compounds should have increased selectivity, while the number of side effects with respect to human host proteins should be minimal. Several studies suggest that drugs targeting RdRp could inhibit SARS-CoV-2 [3,4,5]. Strong binding affinity of molecules to RdRp SARS-CoV-2 leads to the impossibility of performing its function and, to the destruction of the virus [6,7]
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