Özal, Tuğba Arzu

Özal, Tuğba Arzu

Name Variants

Özal, Tuğba Arzu
T.,Özal
T. A. Özal
Tuğba Arzu, Özal
Ozal, Tugba Arzu
T.,Ozal
T. A. Ozal
Tugba Arzu, Ozal
Ildeniz, A. Tugba Ozal

Job Title

Öğr. Gör. Dr.

Email Address

Tugba.ozal@khas.edu.tr

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Scholarly Output Search Results

Now showing 1 - 4 of 4

Citation Count: 5
Designing of multi-targeted molecules using combination of molecular screening and in silico drug cardiotoxicity prediction approaches
(Elsevier Science Inc, 2014) Özal, Tuğba Arzu; Durdagi, Serdar; Noskov, Sergei Y.; Ildeniz, A. Tugba Ozal
We have previously investigated and reported a set of phenol- and indole-based derivatives at the binding pockets of carbonic anhydrase isoenzymes using in silico and in vitro analyses. In this study we extended our analysis to explore multi-targeted molecules from this set of compounds. Thus 26 ligands are screened at the binding sites of 229 proteins from 5 main enzyme family classes using molecular docking algorithms. Derived docking scores are compared with reported results of ligands at carbonic anhydrase I and II isoenzymes. Results showed potency of multi-targeted drugs of a few compounds from investigated ligand set. These promising ligands are then tested in silico for their cardiotoxicity risks. Results of this work can be used to improve the desired effects of these compounds by molecular engineering studies. In addition these results may lead to further investigation of studied molecules by medicinal chemists to explore different therapeutic aims. (C) 2014 Elsevier Inc. All rights reserved.
Molacilar Dynamics Studies oh human dat and its natural ligand dopamine
(Kadir Has Üniversitesi, 2012) Özal, Tuğba Arzu; Özal, Tuğba Arzu
The dopamine transporter (DAT) which is a member of Neurotransmitter sodium symporters (NSSs) family takes place in dopaminergic neurotransmission. Therefore it is a major molecular target for numerous drugs including the widely abused psychostimulants cocaine and amphetamine as well as antidepressants. in this study to understand the dynamics behavior of structure-function relationship of the human dopamine transporter (DAT) we performed MD studies. The dopamine DAT interactions were investigated via Molecular Dynamics (MD) simulations combined with docking analysis. -- Abstract'tan.
Structure prediction of human DAT and its binding analysis
(Kadir Has Üniversitesi, 2011) Özal, Tuğba Arzu; Özal, Tuğba Arzu
Dopamine neurotransmitter and its receptors are crucial in cell signaling process in the brain, which is in charge of information transfer in neurons functioning in the nervous system. Therapeutics used for the treatment of related disorders such as Parkinson?s and schizophrenia would be considerably improved with the availability of the three dimensional (3D) structure of the dopamine transporter (DAT) and of the binding site for dopamine and other ligands.Therefore, in this thesis; I have studied the prospective 3D structures of the neurotransmitter molecules such as human DAT which is predicted from primary amino acid sequence using computational molecular modeling techniques.We have determined the binding sites and relative binding affinities of several ligands with the predicted structures of DAT. These computationally obtained binding affinities and binding sites, i.e. the critical residues of DAT for binding of dopamine and the other ligand molecules, correlate well with experiments. For instance, based on the modeled structures, our calculated binding free energy (?Gbind= -7.4 kcal/mol) for dopamine with DAT is found to be the same as the experimentally observed ?Gbind value of -7.4 kcal/mol.As a conclusion, new 3D structural models of human DAT has been constructed through homology modeling. Two of these human DAT models have been used to determine the binding characteristics between DAT and the ligands by means of computational docking. These kind of computational studies, in which new structural and mechanistic insights were obtained, are expected in future to stimulate, further biochemical and pharmacological studies with much more detailed structures and accordingly, come up with the detailed insights of the working mechanisms of DAT and other homologous transporters.
Concurrent impact of various prospective drug ligand molecules on different illness
(Kadir Has Üniversitesi, 2013) Özal, Tuğba Arzu; Özal, Tuğba Arzu
In this thesis work we have performed binding energy computation studies of various prospective drug molecules with various proteins. Our aim in performing such studies was to observe the possible concurrent effects of such several drug-like ligand molecules on different metabolic and illness mechanisms by means of computational tools. Docking was the main computational tool we have used. -- Abstract'tan.