Druggability and Binding Site Interaction Studies of Potential Metabolites Isolated from Marine Sponge Aurora globostellata against Human Epidermal Growth Factor Receptor-2
| Autor: | Raj Bhaskaran, Dorairaj Sudarsanam, A. Suresh, M Sugappriya, Jerrine Joseph |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: |
0301 basic medicine
XP Druggability Biology Docking 03 medical and health sciences chemistry.chemical_compound 0302 clinical medicine HER2 Botany Binding site ADME Aurora globostellata Stigmasterol SP General Medicine Hypothesis biology.organism_classification Binding constant Oleic acid Sponge 030104 developmental biology Biochemistry chemistry Docking (molecular) 030220 oncology & carcinogenesis |
| Zdroj: | Bioinformation |
| ISSN: | 0973-2063 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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