Antioxidant activity via free radical scavenging of pitavastatin and its hydroxylated derivatives: a quantum chemical attempt aiming to assist drug development
Although experiments have long provided empirical evidence that statins can suppress various oxidation pathways, theoretical attempts to quantify the antioxidant activity of statins (read, atorvastatin ATV, the only one studied so far) are not published until last year. Extensive results reported he...
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
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02 January 2024
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Advanced theory and simulations
Year: 2024, Jahrgang: 7, Pages: 1-12 |
| ISSN: | 2513-0390 |
| DOI: | 10.1002/adts.202301123 |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1002/adts.202301123 Verlag, lizenzpflichtig, Volltext: https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.202301123 
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| Verfasserangaben: | Ioan Bâldea |
| Zusammenfassung: | Although experiments have long provided empirical evidence that statins can suppress various oxidation pathways, theoretical attempts to quantify the antioxidant activity of statins (read, atorvastatin ATV, the only one studied so far) are not published until last year. Extensive results reported here for pitavastatin (PVT) and derivatives include the thermodynamic antioxidant descriptors (bond dissociation enthalpy [BDE], adiabatic ionization potential [IP], proton dissociation enthalpy [PDE], proton affinity [PA], and electron transfer enthalpy [ETE]) related to the three antioxidant mechanisms (hydrogen atom transfer [HAT], stepwise electron transfer proton transfer [SETPT], sequential proton loss electron transfer [SPLET]). The particular emphasis is on the PVT's hydroxylated derivatives wherein a hydroxy group replaces a hydrogen atom either on the quinoline core (Q-hydroxylated metabolites) or on the fluorophenyl ring (F-hydroxylated metabolites). The calculations indicate that both the Q- and F-hydroxylated derivatives possess antioxidant properties superior to the parent PVT molecule. Given the fact that, to the best of the knowledge, no experimental data for the antioxidant potency of PVT and its hydroxylated derivatives exist, this is a theoretical prediction for the validation of which it is aimed hereby to stimulate companion experimental in vivo and in vitro investigations and inspire pharmacologists in further drug developments. |
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| Beschreibung: | Gesehen am 20.02.2024 Early view, online version of record before inclusion in an issue, open access |
| Beschreibung: | Online Resource |
| ISSN: | 2513-0390 |
| DOI: | 10.1002/adts.202301123 |