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Molecular dynamics simulation analysis of conessine against multi drug resistant Serratia marcescens. | LitMetric

Molecular dynamics simulation analysis of conessine against multi drug resistant Serratia marcescens.

Infect Genet Evol

Department of Biological Sciences, Sam Higginbottom University of Agriculture, Technology and Sciences, Allahabad 211007, U.P., India. Electronic address:

Published: January 2019

AI Article Synopsis

Article Abstract

Ornithine decarboxylase (ODC) is an immediate precursor of polyamine biosynthesis in Serratia marcescens and a potential target for inhibition of its growth. We predicted the 3D structural conformation of ODC enzyme and validated it using MDS in our previous study. In this current study, the potential inhibitors of ODC were obtained by virtual screening of potential inhibitors from ZINC database and studied in depth for their different binding pose. Among the ten virtually screened inhibitors, Conessine exhibited the best binding with ODC and its inhibition property was studied further by MDS studies. The natural compound conessine is isolated from plant Holarrhena antidysenterica and it is studied against ODC of Serratia marcenses for its inhibitory potentials. This revealed unforeseen twisted position in root mean square fluctuation (RMSF) and ODC modelled conformation that influenced ligand binding. Both predicted model and ligand bound model were compared and found to be stable with Root Mean Square Deviation (RMSD) of approximately 7 nm and 0.25 nm to that of crystallographic structure over simulation time of 55 ns and 70 ns respectively. This work paves the way for future development of new drugs against nosocomial diseases caused by Serratia marcescens.

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Source
http://dx.doi.org/10.1016/j.meegid.2018.11.001DOI Listing

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