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De novo  design and synthesis of complexes 1,2-diaminobenzene, dichloro glycyl glycinate tin(IV) and zirconium(IV),  1  and  2  as molecular drug entities were carried out. The structure elucidation of  1  and  2  was done by analytical techniques and spectroscopic methods  viz.  IR, UV–vis,  1 H,  13 C,  119 Sn NMR, ESI–Mass and XRD techniques.  In vitro  DNA binding studies of  1  and  2  by various biophysical techniques  viz  electronic absorption, emission spectroscopy and circular dichroism measurements were carried out to evaluate their potential to act as chemotherapeutic candidates; furthermore, cleavage studies with pBR322plasmid DNA and computer-aided molecular docking studies were also done to study the mechanistic pathway and mode of binding at the molecular level. The observed results revealed that complex  1  exhibited greater DNA binding propensity in contrast to complex  2  primarily  via  electrostatic binding mode. The pBR322 DNA cleavage studies of both the complexes revealed the hydrolytic cleavage mechanism and DNA minor groove binding, which was ascertained by molecular docking studies of the drug candidate. Communicated by Ramaswamy H. Sarma

journal of biomolecular structure and dynamics

In vitro  DNA binding, pBR322 cleavage and molecular docking studies of 1,2-diaminobenzene, dichloro glycyl glycinate tin(IV) and zirconium(IV) complexes