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Molecular docking based screening of Listeriolysin-O for improved inhibitors



Sara Ghafari1, Matin Komeilian1, Mohaddese sadat Hashemi1, Sareh Oushani1, Garshasb Rigi2, Behnam Rashidieh1, Kamran Yarahmadi1, Fatemeh Khoddam1,*



1Vira Vigene research institute, Tehran, Iran;

2Department of Biology, Faculty of Science, Behbahan Khatam Alanbia University of Technology, Behbahan, Iran;




Article Type




Received January 17, 2016; Revised April 23, 2016; Accepted April 23, 2016; Published May 31, 2017



Listeriolysine-O (LLO) is a 50KDa protein responsible for Listeria monocytogenes pathogenicity. The structure of LLO (PDB ID: 4CDB) with domains D1 to D4 is known. Therefore, it is of interest to identify conserved regions among LLO variants for destabilizing oligomerization (50 mer complex) of its monomers using appropriate inhibitors. Therefore, it is of interest to identify suitable inhibitors for inhibiting LLO. Previous reports suggest the use of flavanoids like compounds for inhibiting LLO. Our interest is to identify improved compounds to destabilize LLO oligomerization. We used a library (Zinc database) containing 200,000 drug-like compounds against LLO using molecular docking based screening. This resulted in five hits that were further analyzed for pharmacological properties. The hit #1 (2-methyloctadecane-1, 3, 4-triol) was further refined using appropriate modifications for creating a suitable pharmacophore model LLO inhibition. The modified compound (1-(4-Cyclopent-3-enyl-6, 7-dihydroxy-8-hydroxymethyl-nona-2, 8-dienylideneamino)-penta-1,4-dien-3-one) shows fitting binding properties with LLO with no undesirable pharmacological properties such as toxicity.



Listeria monocytogenes, Listeriolysine-O, Molecular docking, Drug discovery



Gharfari et al. Bioinformation 13(5): 160-163 (2017)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.