Title

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

Authors

Giridharan Bupesh^1,2*, Manickam Sivaraman Nandini⁶, Sakthivel Vasanth¹, Tharumasivam Siva
Vijayakumar³, Chinnaiah Amutha^2,4, Kaliyaperumal Prabhu⁵ ,Vellingiri Balachandar⁷

Affiliation

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

Email

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

Article Type

Research Article

Date

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.

Keywords

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

Citation

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

Edited by

P Kangueane

ISSN

0973-2063

Publisher

Biomedical Informatics

License

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.