Browsing by Author "Buturak, Birce"

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Concurrent Impact of Various Prospective Drug Ligand Molecules on Different Illness
(Kadir Has Üniversitesi, 2013) Buturak, Birce; 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.
Citation Count: 5
Designing of Multi-Targeted Molecules Using Combination of Molecular Screening and in Silico Drug Cardiotoxicity Prediction Approaches
(Elsevier Science Inc, 2014) Buturak, Birce; 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.