Ionophores and inhibition of SARS-CoV-2 ion channels
| Autor: | Fong, Clifford |
|---|---|
| Přispěvatelé: | Eigenenergy, Eigenenergy Adelaide, South Australia, Australia |
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
HOMO-LUMO energy gap
SARS-CoV-2 Vero E6-hTMPRSS2 cells excitation energy quantum mechanics ion channel inhibitors [CHIM.THER]Chemical Sciences/Medicinal Chemistry E protein ion channel molecular volumes [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry carrier ionophores TD DFT voltage controlled ion channels polyether ionophores |
| Zdroj: | [Research Report] Eigenenergy Adelaide, South Australia, Australia. 2021 |
| Popis: | This study uses a previously described predictive quantum mechanical TD DFT method which can describe the time dependent behaviour of inhibitors of voltage controlled ion channels. The method is shown to apply to a widely diverse range of polyether antibiotic ionophores that inhibit SARS-CoV-2 infected Vero E6-hTMPRSS2 cells. The key determinants are (a) the excitation energy of the first excited state of the inhibitor, (b) the ground state HOMO-LUMO gap of the inhibitor that govern the dynamic binding between the inhibitor and the protein target, and (c) the molecular volume of the absorbed inhibitors in the virus envelope or the Vero cell membranes. The possibility that disruption of ion homeostasis caused by the antibiotics acting as carrier ionophores of metal ions such as K + or Ca ++ is also explored. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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