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

In this communication we draw attention on serious flaws that plague recently reported antioxidant properties of atorvastatin (ATV) in methanol. First and foremost, emphasize the O-H bond dissociation energies (BDE) about 400 kcal/mol previously are completely wrong. Further, present results refuting previous claim proton affinity (PA) ATV is smaller than ascorbic acid. That unfounded relies incorrect data for PA’s acid (which correct here) circulated literature. values chemical reactivity indices (e.g., hardness, electrophilicity index, electroaccepting electrodonating powers), which were inadequately estimated via Kohn–Sham HOMO LUMO energies. Finally, our updated enthalpy (BDE = 91.4 kcal/mol) electron transfer (ETE 105.7 tentatively suggest direct H-atom (HAT) sequential loss (SPLET) may coexist. • Atorvastatin does not have unrealistically strong bonds recently. acidity lower Proton drastically overestimated adequately computed. Global molecular descriptors realistically calculated without using questionable orbitals.