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Comparative Study of CBS-Q Calculated and Experimental pKa Values for Fluoro-Acetoxy Derivative

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dc.contributor.authorKandemirli, Fatma
dc.contributor.authorSayiner, Hakan Sezgin
dc.contributor.authorBolelli, Kayhan
dc.contributor.authorYalçin, Ismail
dc.contributor.authorElbadwe, Safia
dc.contributor.authorLawar, Mustafa
dc.date.accessioned2026-01-04T12:51:56Z
dc.date.issued2019-05-18
dc.description.abstractThe pKa values were calculated for some acetoxy group molecules using CBS-Q method which is one of the Complete Basis Set methods to find accurate energies. The acetoxy group molecules were also planned by Quantitative Structure Activity Relationship (QSAR) to study their effect on paraoxonase1 activity.
 The results of this study showed a strong relationship, (R2=0.99) between the calculated and experimental pka, also showed correlations between the activity of the enzyme and some of the studied descriptors. Moreover, the results of the study revealed that by using the SPSS program, there is a correlation between LUMO, Softness, Nucleofugality and Electrofugality as dependent variables and Cal. pKa as an independent variable.
dc.description.urihttps://doi.org/10.9734/ajocs/2019/v6i218991
dc.description.urihttps://www.journalajocs.com/index.php/AJOCS/article/download/18991/35020
dc.description.urihttps://dx.doi.org/10.9734/ajocs/2019/v6i218991
dc.identifier.doi10.9734/ajocs/2019/v6i218991
dc.identifier.eissn2456-7795
dc.identifier.endpage12
dc.identifier.openairedoi_dedup___::19275ad35765c9ffbc96ecc6b4f47462
dc.identifier.startpage1
dc.identifier.urihttps://hdl.handle.net/20.500.12597/37341
dc.publisherSciencedomain International
dc.relation.ispartofAsian Journal of Chemical Sciences
dc.rightsOPEN
dc.titleComparative Study of CBS-Q Calculated and Experimental pKa Values for Fluoro-Acetoxy Derivative
dc.typeArticle
dspace.entity.typePublication
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