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Molecular modelling and docking analysis of pleurocidin (an antimicrobial peptide) like peptides
with enterotoxin H from Klebsilla pneumonia



Giridharan Bupesh1,2*, Manickam Sivaraman Nandini6, Sakthivel Vasanth1, Tharumasivam Siva
Vijayakumar3, Chinnaiah Amutha2,4, Kaliyaperumal Prabhu5 ,Vellingiri Balachandar7



1Research & Development Wing, Sree Balaji Medical College & Hospital, BIHER, Chrompet, Chennai 600044, India; 2Department of Animal Science, School of Life Sciences, Bharathidasan University, Tiruchirappalli, India; 3Department of Biotechnology, Srimad Andavan College, Tiruchirappalli, India; 4Department of Animal Behavior and Physiology, Madurai Kamaraj University, Palkalaiperur, Madurai, India;5Department of Anatomy, Sree Balaji Medical College & Hospital, BIHER, Chrompet, Chennai-600044, India; 6Department of Microbiology, Sree Balaji Medical College & Hospital, BIHER, Chrompet, Chennai600044, India; 7Department of Human genetics and molecular biology, Bharathiyar University, Coimbatore, Tamilnadu, India



G Bupesh E-mail: bupeshgiri55@gmail.com;*Corresponding author


Article Type

Research Article



Received September 28, 2019; Revised December 1, 2019; Accepted December 5, 2019; Published December 17, 2019



Enterotoxin H is a key molecular target for replication and establishment of Klebsilla pneumonia in the host. Therefore, it is of interest to study the interaction of enterotoxin H with pleurocidin like peptides using molecular modelling (template PDB ID: 1YCE), Lig-Plot (ligand construction) and docking tools for therapeutic consideration. The hydrophobic pocket and the active site residues (Val 13, Met 16, Gly 25, Ala 25, and Ile 28) were identified using Cast P, Molegro and Sitehound tools. Docking results show that the pleurocidin like peptides interacts with the active sites of enterotoxin H with 300.96 docking score with optimal binding features.



Enterotoxin H protein, Klebsilla pneumonia; pleurocidin, anti microbial peptide, modeling, docking



Bupesh et al. Bioinformation 15(11): 838-844 (2019)


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.