MOLECULAR DOCKING STUDIES OF ISATIN-3-THIOSEMICARBAZONE DERIVATIVES AND CT-DNA INTERACTION FOR THEIR ZINC(II) COMPLEXES
HAKAN SEZGIN SAYINER
Department of Infectious Diseases, Faculty of Medicine, Adiyaman University, Adiyaman, Turkey
NSER AHMED MASSOUD MOHAMMED
Department of Genetic and Bioengineering, Faculty of Engineering and Architecture, Kastamonu University, 37000 Kastamonu, Turkey
YUNUS KAYA
Department of Chemistry, Faculty of Natural Sciences, Architecture and Engineering. Bursa Technical University, 16190 Bursa, Turkey
MUSTAFA LAWAR
Department of Genetic and Bioengineering, Faculty of Engineering and Architecture, Kastamonu University, 37000 Kastamonu, Turkey
CENGIZ BALOGLU
Department of Genetic and Bioengineering, Faculty of Engineering and Architecture, Kastamonu University, 37000 Kastamonu, Turkey
YASEMIN CELIK ALTUNOGLU
Department of Genetic and Bioengineering, Faculty of Engineering and Architecture, Kastamonu University, 37000 Kastamonu, Turkey
FATMA KANDEMIRLI *
Department of Biomedical Engineering, Faculty of Engineering and Architecture, Kastamonu University, 37000 Kastamonu, Turkey
*Author to whom correspondence should be addressed.
Abstract
Isatin-3-thiosemicarbazone derivatives and their metal complexes (Zn & Ni) have been used to carry out DNA binding studies with DNA (downloaded from Protein Data Bank) using Discovery Studio 3.5 to find the most preferred binding mode of the ligands inside the DNA. Molecular docking studies were performed using the Autodock/Vina program. It was found that binding of the all molecules to DNA was through minor groove.
Interaction of zinc complexes of 1H-Indole-2,3-Dione-3-(N-phenyl) thiosemicarbazione, 1H-Indole-2,3-Dione-3 [N-(4-nitrophenyl) thiosemicarbazone] and 1H-Indole-2,3-Dione-3-(N-benzyl) thiosemicarbazone with CT-DNA was carried out increasing concentration of DNA from 0 to 30μl by using UV spectrophotometer study. Increasing CT-DNA concentration for [Zn(HPTSC)2], [Zn(H4NPTSC)2], [Zn(HBTSC)2] caused the changes in absorbance.
Keywords: Isatin-3-thiosemicarbazone, Ligand and metal complexes of thiosemicarbazone, AutoDock-Vina