English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The pharmaceutical success of atorvastatin (ATV), a widely employed drugagainst the "bad" cholesterol (LDL) and cardiovascular diseases, traces back toits ability to scavenge free radicals. Unfortunately, information on itsantioxidant properties is missing or unreliable. Here, we report detailedquantum chemical results for ATV and its ortho- and para-hydroxy metabolites(o-ATV, p-ATV) in the methanolic phase. They comprise global reactivityindices, bond order indices, and spin densities as well as all relevantenthalpies of reaction (bond dissociation BDE, ionization IP and electronattachment EA, proton detachment PDE and proton affinity PA, and electrontransfer ETE). With these properties in hand, we can provide the firsttheoretical explanation of the experimental finding that, due to their freeradical scavenging activity, ATV hydroxy metabolites rather than the parentATV, have substantial inhibitory effect on LDL and the like. Surprisingly(because it is contrary to the most cases currently known), we unambiguouslyfound that HAT (direct hydrogen atom transfer) rather than SPLET (sequentialproton loss electron transfer) or SET-PT (stepwise electron transfer protontransfer) is the thermodynamically preferred pathway by which o-ATV and p-ATVin methanolic phase can scavenge DPPH$^\bullet$ (1,1-diphenyl-2-picrylhydrazyl)radicals. From a quantum chemical perspective, the ATV's species investigatedare surprising because of the nontrivial correlations between bond dissociationenergies, bond lengths, bond order indices and pertaining stretchingfrequencies, which do not fit the framework of naive chemical intuition.

molecules/molecules online/molecules annual

Why Ortho- and Para-Hydroxy Metabolites Can Scavenge Free Radicals that  the Parent Atorvastatin Cannot? Important Pharmacologic Insight from Quantum  Chemistry