Comparative molecular docking analysis of essential oil constituents as elastase inhibitors.

Periyasamy Sivamani,Gopal Ramesh Kumar,Tamilarasu Jayalakshmi,Venkatesan Thiagarajan,Ganesan Singaravelu

doi:10.6026/97320630008457

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.

Highlights

Elastase is a protease or proteolytic enzyme, responsible for the breakdown of protein
It possesses the ability to Elastase is a proteolytic enzyme or protease that breaks down degrade elastin, cartilage proteoglycans, and several other the proteins
Damage to connective tissue caused by leakage of enzymes is normally limited to proteinase inhibitors, mainly by the acute phase protein α1-antitryspin (A1AT), and insufficient levels of these inhibitors leads to pulmonary emphysema

Summary

Introduction

Elastase is a protease or proteolytic enzyme, responsible for the breakdown of protein. Elastase-1 is a serine-protease with broad substrate collagens and fibronectin which are involved the degradation of specificity It is mainly expressed in skin, first found foreign materials during phagocytosis. The aim of this work is to screen the active compounds from essential oils of plants for in silico evaluation for the effective inhibition of elastases of neutrophil, porcine pancreas, and P.aeruginosa. They were analyzed for their subcutaneous toxicity properties by ADME – TOX – Web server.

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