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 Tools annual

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 monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

Structures and minimum molecular electrostatic potential (MEP) distributionsin anacardic acid and some of its derivatives have been studied by fullgeometry optimization at the M06-2X/6-31G(d,p), WB97XD/6-31G(d,p) andB3LYP/6-31G(d,p) levels of density functional theory (DFT) in gas phase as wellas in DMSO and aqueous solutions. Solvent effect was treated employing theintegral equation formalism of the polarizable continuum model. Effects ofmodifications of the C1-side chain on the minimum MEP values in various regionswere studied. Minimum MEP values near the oxygen atoms of the C2-OH group,oxygen or sulfur atoms of the C1-attached urea or thiourea groups and above orbelow the ring plane considered to be involved in interaction with the receptorwere used to perform multiple linear regression. Experimentally observedanti-bacterial activities of these molecules against S. aureus are thus shownto be related to minimum MEP values in the above mentioned regions. Among thethree DFT functionals used in the study, the M06-2X functional is found toyield most reliable results. Anti-bacterial activities have been predicted forcertain molecules of the class which need to be verified experimentally.

Electrostatic Potential as a Descriptor of Anti-Bacterial Activities of Some Anacardic Acid Derivatives: A Study Using Density Functional Theory