Title: Docking and molecular dynamics studies for developing Microcin C7 as an alternative drug against diphtheria toxin

Authors: Sumedha Ojha; Subir Kundu

Addresses: School of Biochemical Engineering, Indian Institute of Technology (Banaras Hindu University), Varanasi, India ' School of Biochemical Engineering, Indian Institute of Technology (Banaras Hindu University), Varanasi, India

Abstract: Some conventional drugs are becoming ineffective these days for the treatment of diseases. This problem arises due to increase in the incidences of drug-resistant pathogens. Thus, there is a need for the development of alternative drugs. These alternative drugs should have the properties against which the microorganisms will not be able to develop resistance. The most promising candidates to be developed as alternative drugs are the antimicrobial peptides. In the present study, the docking studies were performed between the antimicrobial peptide Microcin C7 and the catalytic domain of diphtheria toxin. His21, Gly22, Thr42, Tyr46, Ala62, Tyr65 and Asn69 formed non-bond interactions with Microcin C7. Furthermore, the simulation studies were done to find the stability of the docked complex. The root mean square deviation and root mean square fluctuation results were significant and hence it was predicted that further work can be done on antimicrobial peptide Microcin C7 to develop it as an alternative drug against diphtheria toxin.

Keywords: alternative drug; diphtheria toxin; docking; Microcin C7; molecular dynamics.

DOI: 10.1504/IJBRA.2017.085876

International Journal of Bioinformatics Research and Applications, 2017 Vol.13 No.3, pp.292 - 300

Received: 23 May 2016
Accepted: 18 Apr 2017
Published online: 16 Aug 2017 *

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