Antioxidant Activity via Free Radical Scavenging of Pitavastatin and Its Hydroxylated Derivatives: A Quantum Chemical Attempt Aiming to Assist Drug Development

Abstract: 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.

Location
Deutsche Nationalbibliothek Frankfurt am Main
Extent
Online-Ressource
Language
Englisch

Bibliographic citation
Antioxidant Activity via Free Radical Scavenging of Pitavastatin and Its Hydroxylated Derivatives: A Quantum Chemical Attempt Aiming to Assist Drug Development ; day:02 ; month:01 ; year:2024 ; extent:12
Advanced theory and simulations ; (02.01.2024) (gesamt 12)

Creator

DOI
10.1002/adts.202301123
URN
urn:nbn:de:101:1-2024010314070112158393
Rights
Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
Last update
15.08.2025, 7:24 AM CEST

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