DOCKING STUDIES OF COBALT(III)- TERPYRIDYL COMPLEXES WITH DNA
Abstract
Computational studies play an important role in drug design and provide us with helpful information regarding molecular toxicity and thus reduce significantly the resource requirements in routine biological testing. Molecular modelling studies have been employed for the prediction of ligand selectivity, coordination number, lipophilicity, thermodynamic parameters, spectroscopic properties and helps in the prediction of site specific recognition by metal complexes in DNA. In the present investigation, molecular modelling studies were carried out for three different cobalt(III)-terpyridyl complexes, [Co(ptpy)2]3+ (1), [Co(itpy)2]3+ (2) and [Co(etpy)2]3+ (3) where pyridylterpyridine (ptpy), imidazolylterpyridine (itpy) and esterterpyridine (etpy) which throw more light on metal complex-DNA interaction in addition to experimental evidences. Keywords: docking studies, molecular toxicity, molecular modelling, molecular docking.References
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