Unveiling the Antimicrobial Activities of Dicationic Carbazoles and Related Analogs Through Computational Docking
Anwesh Pandey, Rolly Yadav, Anamika Shukla, Anil Kumar Yadav · Advanced Science Engineering and Medicine · 2020
Computational docking is a globally used tool now-a-days in bioinformatics. All the drugs/ligands generate their effect only when they interact/bind with the target molecule, here DNA. The potential drugs/ligands can only be identified by the study of their relative binding energies and preferential binding modes. Due to availability of huge numbers of such drugs/ligands; the evaluation of their relative potency is a challenging task. In the present work, carbazoles and its derivatives were studied for their DNA binding abilities using computational molecular docking. All the docked ligands had planar structures which allowed them to adopt crescent shape and thus minor groove binding to DNA was preferred by most of them. Computational docking revealed that DNA binding energies of carbazoles and its analogs followed the same trend as their thermal melting values. Also the drugs/ligands preferred themselves to bind at AT-rich regions of the minor groove of the selected DNA sequences.