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Title

Comparative molecular docking analysis of essential oil constituents as elastase inhibitors

 

Authors

Periyasamy Sivamani1, Ganesan Singaravelu1, Venkatesan Thiagarajan2, Tamilarasu Jayalakshmi3 & Gopal Ramesh Kumar4*

 

Affiliation

1Department of Zoology, Thiruvalluvar University, Vellore-600073, India; 2Centre for Advanced Studies in Botany, University of Madras,Guindy Campus, Chennai-600 025, India; 3Dept of Bioinformatics, Bharath University, Chennai, Tamilnadu, India; 4Bioinformatics Lab, AU-KBC Research Centre, M.I.T Campus of Anna University, Chennai-600044, India

 

Email

gramesh@au-kbc.org; *Corresponding author

 

Article Type

Hypothesis

 

Date

Received August 01, 2010; Accepted August 27, 2010; Published May 31, 2012

Abstract

Elastase is a protease or proteolytic enzyme, responsible for the breakdown of protein. There are eight human genes encoding for elastase, of which Elastase-1 (CELA-1) and Elastase-2 (ELANE) has significant implications on human diseases. Elastase-1 is primarily expressed in skin keratinocytes and is regarded as the major cause for the blistering in bullous pemphigoid, which affects the skin. On the other hand, Elastase-2 (ELANE), is expressed in the azurophil granules of neutrophils, is responsible for pulmonary emphysema and cyclic hematopoiesis a rare genetic disorder. Elastase is also produced by bacteria such as Pseudomonas aeruginosa, and forms the virulent factor in human. The ingredients from essential natural oils were found to have wound healing effects on non-healing wounds that is interfered by elastase due to microbial infection. Essential oils such as citral, citronellal, geranial, geraniol, and thymol were screened for their inhibitory activity on elastase produced by neutrophil, skin, and Pseudomonas aeruginosa by docking and were analyzed for their subcutaneous ADMET properties by ADME TOX Web server.

 

Keywords

Molecular docking, elastase inhibition, essential oils, Pseudomonas aeruginosa, Cymbopogon citratus, Cymbopogon martini, Rosmarinus officinalis, Mentha piperita, Pelargonium odoratissimum, Vitex negundo, elastase, neutrophils, azurophils./font>

 

Citation

Sivamani et al. Bioinformation 8(10): 457-460 (2012)
 

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.