Critical analysis of radical scavenging properties of atorvastatin in methanol recently estimated via density functional theory

• Verfasst von: Bâldea, Ioan [VerfasserIn]
• Titel: Critical analysis of radical scavenging properties of atorvastatin in methanol recently estimated via density functional theory
• Verf.angabe: Ioan Bâldea
• E-Jahr: 2022
• Jahr: 30 September 2022
• Umfang: 7 S.
• Illustrationen: Illustrationen
• Fussnoten: Version vom 17. Oktober 2022 ; Gesehen am 07.11.2023
• Titel Quelle: Enthalten in: Computational and theoretical chemistry
• Ort Quelle: New York, NY [u.a.] : Elsevier, 2011
• Jahr Quelle: 2022
• Band/Heft Quelle: 1217(2022) vom: Nov., Artikel-ID 113898, Seite 1-7
• ISSN Quelle: 2210-271X
• DOI: doi:10.1016/j.comptc.2022.113898
• Datenträger: Online-Ressource
• Sprache: eng
• Sach-SW: Antioxidant mechanisms
• Sach-SW: Ascorbic acid
• Sach-SW: Atorvastatin
• Sach-SW: HAT
• Sach-SW: Radical-scavenging activity
• Sach-SW: SPLET
• K10plus-PPN: 1831247496

Abstract

In this communication we draw attention on serious flaws that plague recently reported antioxidant properties of atorvastatin (ATV) in methanol. First and foremost, we emphasize that the O-H bond dissociation energies (BDE) of about 400kcal/mol previously reported are completely wrong. Further, we present results refuting the previous claim that the proton affinity (PA) of ATV is smaller than that of the ascorbic acid. That unfounded claim relies on incorrect data for PA’s ascorbic acid (which we correct here) circulated in the literature. Further, we correct the values of the chemical reactivity indices (e.g., chemical hardness, electrophilicity index, electroaccepting and electrodonating powers), which were inadequately estimated previously via Kohn-Sham HOMO and LUMO energies. Finally, our updated values for O-H bond dissociation enthalpy (BDE = 91.4kcal/mol) and electron transfer enthalpy (ETE = 105.7kcal/mol) tentatively suggest that direct H-atom transfer (HAT) and sequential proton loss electron transfer (SPLET) may coexist.