©1996-2018 All Rights Reserved. Online Journal of Bioinformatics . You may not store these pages in any form except for your own personal use. All other usage or distribute on is illegal under international copyright treaties. Permission to use any of these pages in any other way besides the before mentioned must be gained in writing from the publisher. This article is exclusively copyrighted in its entirety to OJB publications. This article may be copied once but may not be, reproduced or re-transmitted without the express permission of the editors. This journal satisfies the refereeing requirements (DEST) for the Higher Education Research Data Collection (Australia). Linking:To link to this page or any pages linking to this page you must link directly to this page only here rather than put up your own page.
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
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.