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Druggability and Binding Site Interaction Studies of Potential Metabolites Isolated from Marine Sponge Aurora globostellata against Human Epidermal Growth Factor Receptor-2
To study the involvement of compounds stigmasterol and oleic acid isolated from marine sponge Aurora globostellata and docking against the Human Epidermal Growth Factor Receptor-2 in breast cancer. The comparative molecular docking was performed with the natural compounds from marine sponge and the...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Biomedical Informatics
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5609291/ https://www.ncbi.nlm.nih.gov/pubmed/28959095 http://dx.doi.org/10.6026/97320630013261 |
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author | Sugappriya, M. Sudarsanam, D. Bhaskaran, Raj Joseph, Jerrine Suresh, Arumugam |
author_facet | Sugappriya, M. Sudarsanam, D. Bhaskaran, Raj Joseph, Jerrine Suresh, Arumugam |
author_sort | Sugappriya, M. |
collection | PubMed |
description | To study the involvement of compounds stigmasterol and oleic acid isolated from marine sponge Aurora globostellata and docking against the Human Epidermal Growth Factor Receptor-2 in breast cancer. The comparative molecular docking was performed with the natural compounds from marine sponge and the synthetic drugs used in breast cancer treatment against the target HER2. The molecular docking analysis was done using GLIDE in Schrodinger software package. The ADME properties were calculated using the Qikprop. The observation of the common binding site for all the ligands confirms the binding pocket; where the isolated compound Stigmasterol agrees well with the binding residues and thus can be optimized further to arrive at a molecule that has a high binding affinity and low binding constant. The results of the docking studies carried out on HER2 provide an insight for the compound stigmasterol to have drug like properties than oleic acid. These results are supportive to confirm the marine sponges as a better lead for cancer therapeutics. |
format | Online Article Text |
id | pubmed-5609291 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | Biomedical Informatics |
record_format | MEDLINE/PubMed |
spelling | pubmed-56092912017-09-28 Druggability and Binding Site Interaction Studies of Potential Metabolites Isolated from Marine Sponge Aurora globostellata against Human Epidermal Growth Factor Receptor-2 Sugappriya, M. Sudarsanam, D. Bhaskaran, Raj Joseph, Jerrine Suresh, Arumugam Bioinformation Hypothesis To study the involvement of compounds stigmasterol and oleic acid isolated from marine sponge Aurora globostellata and docking against the Human Epidermal Growth Factor Receptor-2 in breast cancer. The comparative molecular docking was performed with the natural compounds from marine sponge and the synthetic drugs used in breast cancer treatment against the target HER2. The molecular docking analysis was done using GLIDE in Schrodinger software package. The ADME properties were calculated using the Qikprop. The observation of the common binding site for all the ligands confirms the binding pocket; where the isolated compound Stigmasterol agrees well with the binding residues and thus can be optimized further to arrive at a molecule that has a high binding affinity and low binding constant. The results of the docking studies carried out on HER2 provide an insight for the compound stigmasterol to have drug like properties than oleic acid. These results are supportive to confirm the marine sponges as a better lead for cancer therapeutics. Biomedical Informatics 2017-08-31 /pmc/articles/PMC5609291/ /pubmed/28959095 http://dx.doi.org/10.6026/97320630013261 Text en © 2017 Biomedical Informatics http://creativecommons.org/licenses/by/3.0/ 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. |
spellingShingle | Hypothesis Sugappriya, M. Sudarsanam, D. Bhaskaran, Raj Joseph, Jerrine Suresh, Arumugam Druggability and Binding Site Interaction Studies of Potential Metabolites Isolated from Marine Sponge Aurora globostellata against Human Epidermal Growth Factor Receptor-2 |
title | Druggability and Binding Site Interaction Studies of Potential Metabolites Isolated from Marine Sponge Aurora globostellata against Human Epidermal Growth Factor Receptor-2 |
title_full | Druggability and Binding Site Interaction Studies of Potential Metabolites Isolated from Marine Sponge Aurora globostellata against Human Epidermal Growth Factor Receptor-2 |
title_fullStr | Druggability and Binding Site Interaction Studies of Potential Metabolites Isolated from Marine Sponge Aurora globostellata against Human Epidermal Growth Factor Receptor-2 |
title_full_unstemmed | Druggability and Binding Site Interaction Studies of Potential Metabolites Isolated from Marine Sponge Aurora globostellata against Human Epidermal Growth Factor Receptor-2 |
title_short | Druggability and Binding Site Interaction Studies of Potential Metabolites Isolated from Marine Sponge Aurora globostellata against Human Epidermal Growth Factor Receptor-2 |
title_sort | druggability and binding site interaction studies of potential metabolites isolated from marine sponge aurora globostellata against human epidermal growth factor receptor-2 |
topic | Hypothesis |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5609291/ https://www.ncbi.nlm.nih.gov/pubmed/28959095 http://dx.doi.org/10.6026/97320630013261 |
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