Title

Druggability and Binding Site Interaction Studies of Potential Metabolites Isolated from Marine Sponge Aurora globostellata against Human Epidermal Growth Factor Receptor-2

Authors

M. Sugappriya¹, D. Sudarsanam², Raj Bhaskaran³, Jerrine Joseph⁴, Arumugam Suresh⁴

Affiliation

¹Research and development centre, Bharathiar University, Coimbatore 641 046, Tamilnadu, India; ²Department of Zoology and Advanced Biotechnology, Loyolla college, Chennai 600034,Tamil nadu, India;

³School of Biotechnology and genetic engineering Bharathiar University, Coimbatore 641 046, Tamilnadu, India;

⁴Centre for Drug Discovery and Development, Jeppiaar Research park, Sathyabama University, Chennai 600119,Tamilnadu, India;

Email

bioinfosuga@gmail.com

Article Type

Hypothesis

Date

Received August 4, 2017; Revised August 22, 2017; Accepted August 22, 2017; Published August 31, 2017

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.

Keywords

Docking; ADME; HER2; XP; SP; Aurora globostellata

Citation

Sugappriya et al. Bioinformation 13(8): 261- 268 (2017)

Edited by

P Kangueane

ISSN

0973-2063

Publisher

Biomedical Informatics

License

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.