Comparative Study of CBS-Q Calculated and Experimental pKa Values for Fluoro-acetoxy Derivative | Chapter 13 | Theory and Applications of Chemistry Vol. 3
The 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.
Author(s) Details
Dr. Mustafa Lawar
Higher Institute of Medical
Science and Technology Abosaleem Tripoli, Libya.
Department of Genetic and
Bioengineering, Kastamonu Üniversitesi Faculty of Engineering and Architecture,
Kastamonu, Turkey.
Safia Elbadwe
Department of Statistics,
Faculty of Science, Tripoli University, Tripoli, Libya.
Department of Modes, School
of Natural and Applied Science, Atilim University, Ankara, Turkey.
Ismail Yalçin
Department of Pharmaceutical
Chemistry, Faculty of Pharmacy, Ankara University, Ankara, Turkey.
Kayhan Bolelli
Department of Pharmaceutical
Chemistry, Faculty of Pharmacy, Ankara University, Ankara, Turkey.
Hakan Sezgin Sayiner
Department of Infectious
Diseases, Faculty of Medicine, Adiyaman University, Adiyaman, Turkey.
Fatma Kandemirli
Department of Biomedical,
Kastamonu Üniversitesi Faculty of Engineering and Architecture, Kastamonu,
Turkey.
View Volume: http://bp.bookpi.org/index.php/bpi/catalog/book/104
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