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Simple Chemoinformatics Criterion for Selection of Antibiotics Against MDR Bacteria

DISCOVERIES (ISSN 2359-7232), 2016, July-September issue


Veljkovic V, Glisic S, Perovic V, Paessler S, Veljkovic N, Nicolson GLSimple Chemoinformatics Criterion Using Electron Donor-Acceptor Molecular Characteristics for Selection of Antibiotics Against Multi-Drug-Resistant Bacteria. Discoveries 2016, Jul-Sep; 4(3): e64 DOI: 10.15190/d.2016.11

Submitted: September 23, 2016; Revised: September 28, 2016; Accepted: September 28, 2016; Published: October 1, 2016;

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Simple Chemoinformatics Criterion Using Electron Donor-Acceptor Molecular Characteristics for Selection of Antibiotics Against Multi-Drug-Resistant Bacteria

Veljko Veljkovic (1,2), Sanja Glisic (2), Vladimir Perovic (2), Slobodan Paessler (3), Nevena Veljkovic (2), Garth L Nicolson (4,*)

(1) Biomed Protection, Galveston, TX, USA

(2) Center for Multidisciplinary Research, University of Belgrade, Institute of Nuclear Sciences VINCA, P.O. Box 522, 11001 Belgrade, Serbia

(3) Department of Pathology, Galveston National Laboratory, University of Texas Medical Branch, 301 University Boulevard, Galveston, TX, USA

(4) Department of Molecular Pathology, The Institute for Molecular Medicine, Huntington Beach, CA, USA

*Correspondence toGarth L Nicolson, PhD, MD (H), Department of Molecular Pathology, The Institute for Molecular Medicine, Huntington Beach, CA, 92647, USA; Email: gnicolson@immed.org; Fax: 714-596-3791


Recent outbreaks of NDM-1-positive Entero-bacteriaceae in Great Britain and India and the highly pathogenic Escherichia coli strain EHEC O104:H4 in Germany and some other E.U. countries point out an urgent need for the ability to decide on appropriate antibiotics to treat multi-drug-resistant (MDR) bacteria.  Here we propose a simple criterion for choosing antibiotics based on characteristics of electron donor and acceptor properties.  Using molecular descriptors, such as electron-ion interaction potential (EIIP) and average quasi-valence number (AQVN), which can describe potential long-range interactions between therapeutic molecules and their targets, we have been able to suggest appropriate antibiotics for treatment of MDR bacterial infections.  To demonstrate the prospective usefulness of these molecular descriptors we have used this informatics system to propose that pleuromutilins and nitrofurans could be effective against of NDM-1-positive Enterobacteriacea and that aminoglycosides, macrolides and pluromutilins (and possibly nitrofurans) could be suitable for treatment of the highly pathogenic Escherichia coli strain EHEC O104:H4.  Similarly, because of their specific electronic properties, we can also suggest antibiotics that could be potentially effective against other MDR bacteria.  The proposed antibiotics should be further evaluated for their treatment potentials.

Access full text of the manuscript here:   Suppl. Material (pdf)


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