Record Details

Virtual Screening of Marine Natural Antifoulant: In Silico Approach to Screen Antifouling Metabolites from Marine Sponges

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Title Virtual Screening of Marine Natural Antifoulant: In Silico Approach to Screen Antifouling Metabolites from Marine Sponges
 
Creator Inbakandan, D.
Raj, Sumit
Kumar, C.
Venkatesan, R.
Khan, S. Ajmal
 
Subject Biofouling
Barnacles
Cyprid
GPCR
Molecular Dynamics
Molecular Simulations
Marine sponges
Antifouling
 
Description 1042-1048
A molecular docking analysis was carried out followed by Molecular Dynamics (MD) simulation studies on the metabolites from various marine sponges in order to identify their metabolites being potent inhibitors towards biofouling. The docking analysis reveals that the metabolites from a marine sponge Acanthodendrilla sp. and Agelas cf. mauritiana may act as potent antifouling agents with the docking scores ranging from 68 to 123 for the metabolites. Chemical structure of the most active ligand was converted into a feature-shaped query. This query was used to align molecules to generate statistically valid lead compound.
 
Date 2016-08-18T10:56:42Z
2016-08-18T10:56:42Z
2016-08
 
Type Article
 
Identifier 0975-1033 (Online); 0379-5136 (Print)
http://nopr.niscair.res.in/handle/123456789/35190
 
Language en_US
 
Rights CC Attribution-Noncommercial-No Derivative Works 2.5 India
 
Publisher NISCAIR-CSIR, India
 
Source IJMS Vol.45(08) [August 2016]