Browsing by Author "Buturak, Birce"
Designing of multi-targeted molecules using combination of molecular screening and in silico drug cardiotoxicity prediction approaches Authors:Buturak, Birce; Durdagi, Serdar; Noskov, Sergei Y.; Ildeniz, A. Tugba Ozal
Publisher and Date:(Elsevier Science Inc, 2014)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 ...