Κατεύθυνση Οργανική Σύνθεση και Εφαρμογές της στη Χημική Βιομηχανία
Library of the School of Science

2016-09-05

2016

Πετροπούλου Ιωάννα

Καθηγητής Μαυρομούστακος Θωμάς (Επιβλέπων), Καθηγήτρια Χατζηπαύλου-Λίτινα Δήμητρα, Αναπληρωτής Καθηγητής Αθανάσιος Γκιμήσης

Μοριακή πρόσδεση και ποσοτικές σχέσεις δομής δράσης σε συνθετικά παράγωγα β-D-γλυκοπυρανάζης αναστολέων της φωσφορύλασης του γλυκογόνου

Greek

Molecular docking and quantitative structure activity relationships for synthetic derivatives of β-D-glucopyranose, inhibitors of the glycogen phosphorylase

In the present work synthetic inhibitors of Glycogen Phosphorylase (GP),
synthesized in the laboratory of Associate Professor A. Gimisis, have been
studied. Some of these inhibitors have been co-crystallized in the laboratory
of Dr. E. Chrysina. In these synthetic compounds 3D quantitative structure
activity relationships (3D-QSAR) have been applied in order to extract stable
statistical model. In the beginning, the role of water has been studied in the
enzyme of GP, determining the number of waters that are required in the
molecular binding. 3D-QSAR studies have been appeared using the most favorable
conformers derived from the molecular docking in silico experiments. The study
using the molecular binding results provided more stable statistical model
relatively to others built using crystallographic data or common template.
Models are applied to predict the biological activity of new rationally
designed molecules. The common structures derived from molecular docking and
the CoMSIASEHDA model will be candidates for future synthesis.

Glycogen phosphorylase, β-D-glycopyranose, Quantitative structure activity relationships, Molecular docking, 3D-QSAR

Yes

10-12

Yes

118

176

File access is restricted.

https://pergamos.lib.uoa.gr/uoa/dl/object/1319105