MOLECULAR DOCKING STUDIES OF ISATIN-3-THIOSEMICARBAZONE DERIVATIVES AND CT-DNA INTERACTION FOR THEIR ZINC(II) COMPLEXES

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.