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

Leave a Reply

Fill in your details below or click an icon to log in:

WordPress.com Logo

You are commenting using your WordPress.com account. Log Out /  Change )

Google photo

You are commenting using your Google account. Log Out /  Change )

Twitter picture

You are commenting using your Twitter account. Log Out /  Change )

Facebook photo

You are commenting using your Facebook account. Log Out /  Change )

Connecting to %s