1. Triple in silico targeting of IMPDH enzyme and RNA-dependent RNA polymerase of both SARS-CoV-2 and Rhizopus oryzae .
- Author
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Hassan AS, Elfiky AA, and Elgohary AM
- Subjects
- Humans, RNA-Dependent RNA Polymerase genetics, RNA-Dependent RNA Polymerase chemistry, Antiviral Agents therapeutic use, Rhizopus oryzae, Molecular Docking Simulation, Nucleotides, RNA, Viral, SARS-CoV-2, COVID-19
- Abstract
Aim: Mucormycosis has been associated with SARS-CoV-2 infections during the last year. The aim of this study was to triple-hit viral and fungal RNA-dependent RNA polymerases (RdRps) and human inosine monophosphate dehydrogenase (IMPDH). Materials & methods: Molecular docking and molecular dynamics simulation were used to test nucleotide inhibitors (NIs) against the RdRps of SARS-CoV-2 and Rhizopus oryzae RdRp. These same inhibitors targeted IMPDH. Results: Four NIs revealed a comparable binding affinity to the two drugs, remdesivir and sofosbuvir. Binding energies were calculated using the most abundant conformations of the RdRps after 100-ns molecular dynamics simulation. Conclusion: We suggest the triple-inhibition potential of four NIs against pathogenic RdRps and IMPDH, which is worth experimental validation.
- Published
- 2024
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