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OJBTM
Online Journal of Bioinformatics
Volume 19 (2):146-161, 2018.
In silico docking human AlkB
proteins hABH6 and 7 with inhibitors.
Karumuri S MSc,
Vidyarthi AS PhD, Shankaracharya
A MSc.
1Department of Biotechnology, Birla Institute of
Technology, Mesra, Ranchi 835215, India
ABSTRACT
Karumuri S, Vidyarthi AS, Shankaracharya A., In silico docking human AlkB proteins hABH6 and 7 with inhibitors, Onl J Bioinform., 19
(2):146-161, 2018. AlkB proteins from 2-oxoglutarate
super family are considered reliable DNA repair proteins. However, in humans AlkB homologues hABH 1 to 8 can
induce cancer and their inhibition is desirable. Analogues of 2-OG and
quercetin are known inhibitors to dock Human AlkB
protein homologues 6 and 7. SO3H functional group in the structure of ligands increases binding to
the protein but decreases total binding energy. CH3 groups
in the ligand reduce binding. In our model, SO3H in the structure of the ligand
favoured inhibition of hABH6(1), hABH6(2) and hABH7 proteins and removal of CH3
increased docking efficiency. We conclude that functional variability of AlkB protein homologues is specific for each protein for maximum
inhibition. We find that hABH6(1), hABH6(2) and hABH7 exhibit
better docking than analogues of 2-Oxoglutarate and Quercetin.
Keywords: AlkB, Homologues, Docking, analogues, inhibitors, hABH proteins.
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