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Title: Virtual Screening of Marine Natural Antifoulant: In Silico Approach to Screen Antifouling Metabolites from Marine Sponges
Authors: Inbakandan, D.
Raj, Sumit
Kumar, C.
Venkatesan, R.
Khan, S. Ajmal
Keywords: Biofouling;Barnacles;Cyprid;GPCR;Molecular Dynamics;Molecular Simulations;Marine sponges;Antifouling
Issue Date: Aug-2016
Publisher: NISCAIR-CSIR, India
Abstract: 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.
Page(s): 1042-1048
ISSN: 0975-1033 (Online); 0379-5136 (Print)
Appears in Collections:IJMS Vol.45(08) [August 2016]

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