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.
- Standort
-
Deutsche Nationalbibliothek Frankfurt am Main
- Umfang
-
Online-Ressource
- Sprache
-
Englisch
- Erschienen in
-
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)
- Urheber
- DOI
-
10.1002/adts.202301123
- URN
-
urn:nbn:de:101:1-2024010314070112158393
- Rechteinformation
-
Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Letzte Aktualisierung
-
15.08.2025, 07:24 MESZ
Datenpartner
Deutsche Nationalbibliothek. Bei Fragen zum Objekt wenden Sie sich bitte an den Datenpartner.
Beteiligte
Ähnliche Objekte (12)
Antioxidant and free radical scavenging activity of Spondias pinnata
Bioactive ROS‐scavenging nanozymes for regenerative medicine: Reestablishing the antioxidant firewall
In vitro anticoagulant and antioxidant activities of Jatropha gossypiifolia L. (Euphorbiaceae) leaves aiming therapeutical applications
In vitro antioxidant and free-radical scavenging activities of polar leaf extracts of Vernonia amygdalina
Thai plants with high antioxidant levels, free radical scavenging activity, anti-tyrosinase and anti-collagenase activity
Structural features, kinetics and SAR study of radical scavenging and antioxidant activities of phenolic and anilinic compounds
Evaluation of Abelmoschus moschatus extracts for antioxidant, free radical scavenging, antimicrobial and antiproliferative activities using in vitro assays
Manual scavenging : outlawed, yet persisting
Antioxidant and free radical scavenging activities of sumac (Rhus coriaria) and identification of gallic acid as its active principle
Antioxidant potential of curcumin-related compounds studied by chemiluminescence kinetics, chain-breaking efficiencies, scavenging activity (ORAC) and DFT calculations
Selection of Honey Bees - Aiming for Vitality
Aiming for agency and authenticity in assessment
Antioxidant and free radical scavenging activity of Spondias pinnata
Bioactive ROS‐scavenging nanozymes for regenerative medicine: Reestablishing the antioxidant firewall
In vitro anticoagulant and antioxidant activities of Jatropha gossypiifolia L. (Euphorbiaceae) leaves aiming therapeutical applications
In vitro antioxidant and free-radical scavenging activities of polar leaf extracts of Vernonia amygdalina
Thai plants with high antioxidant levels, free radical scavenging activity, anti-tyrosinase and anti-collagenase activity
Structural features, kinetics and SAR study of radical scavenging and antioxidant activities of phenolic and anilinic compounds
Evaluation of Abelmoschus moschatus extracts for antioxidant, free radical scavenging, antimicrobial and antiproliferative activities using in vitro assays
Manual scavenging : outlawed, yet persisting
Antioxidant and free radical scavenging activities of sumac (Rhus coriaria) and identification of gallic acid as its active principle
Antioxidant potential of curcumin-related compounds studied by chemiluminescence kinetics, chain-breaking efficiencies, scavenging activity (ORAC) and DFT calculations
Selection of Honey Bees - Aiming for Vitality
Aiming for agency and authenticity in assessment
Antioxidant and free radical scavenging activity of Spondias pinnata
Bioactive ROS‐scavenging nanozymes for regenerative medicine: Reestablishing the antioxidant firewall
In vitro anticoagulant and antioxidant activities of Jatropha gossypiifolia L. (Euphorbiaceae) leaves aiming therapeutical applications
In vitro antioxidant and free-radical scavenging activities of polar leaf extracts of Vernonia amygdalina
Thai plants with high antioxidant levels, free radical scavenging activity, anti-tyrosinase and anti-collagenase activity
Structural features, kinetics and SAR study of radical scavenging and antioxidant activities of phenolic and anilinic compounds
Evaluation of Abelmoschus moschatus extracts for antioxidant, free radical scavenging, antimicrobial and antiproliferative activities using in vitro assays
Manual scavenging : outlawed, yet persisting
Antioxidant and free radical scavenging activities of sumac (Rhus coriaria) and identification of gallic acid as its active principle
Antioxidant potential of curcumin-related compounds studied by chemiluminescence kinetics, chain-breaking efficiencies, scavenging activity (ORAC) and DFT calculations
Selection of Honey Bees - Aiming for Vitality