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Anti cancer activity prediction of secondary metabolites from marine sponge discodermia<i style="mso-bidi-font-style:normal"> calyx</i><span style="mso-bidi-font-style:italic">:<i style="mso-bidi-font-style: normal"> </i>An <i style="mso-bidi-font-style:normal">in silico</i> approach </span>

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Title Anti cancer activity prediction of secondary metabolites from marine sponge discodermia calyx: An in silico approach
 
Creator Raj, Sumit
Inbakandan, D
 
Subject Discodermia calyx
EGFR
MD simulations
Docking
Triple negative breast cancer
 
Description 653-658
A molecular docking analysis was carried out
followed by Molecular Dynamics (MD) simulation studies on the secondary
metabolites from a marine sponge Discodermia
calyx in order to identify their bioactive targets acting towards cancer. Over
expression of Epidermal Growth Factor Receptor (EGFR) results in triple
negative breast cancer. Hence, a docking investigation was carried out in order
to predict the anticancer properties of secondary metabolites from a marine
sponge D. calyx targeting the EGFR.
The compounds were further subjected to MD simulation analysis. Docking
analysis reveals that the compounds debromohamacanthin B, tetrahydrofurospongin
and deoxytopsentin showed good interaction with the EGFR receptor forming
hydrogen bonds with the tyrosine and arginine residue preventing the binding of
EGF to the EGFR receptor by inhibiting dimerization with a score of 130.13,
139.369 and 114.416 respectively.
 
Date 2013-12-13T12:28:01Z
2013-12-13T12:28:01Z
2013-09
 
Type Article
 
Identifier 0975-1033 (Online); 0379-5136 (Print)
http://hdl.handle.net/123456789/24793
 
Language en_US
 
Rights CC Attribution-Noncommercial-No Derivative Works 2.5 India
 
Publisher NISCAIR-CSIR, India
 
Source IJMS Vol.42(5) [September 2013]