Abstract
AbstractWell known benzimidazole based drugs – astemizole, omeprazole, lansoprazole, and thiabendazole – are studied whether those can bind with two different oligonucleotides sequences or not. Molecular docking study and further molecular dynamics are employed to find out the capability of these drugs toward different DNA sequences. The substitution at N2 with different atoms/group or heterocyclic moieties favors the binding in the major groove of DNA in most of the cases. The substitutions at N1 beside N2 position clearly increase the binding possibility of astemizole as compared to the rest. Various functional possibilities of known drugs through DNA recognitions may be explored in drug repurposing purposes in virtue of present study.
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