Title

Molecular docking analysis of aplysin analogs targeting survivin protein

Authors

Eram Shakeel^{1, 2}, Salman Akhtar^{1, 2}, Mohd. Kalim Ahmad Khan^{1, 2}, Mohtashim Lohani³, Jamal M.
Arif^{1, 3} , Mohd. Haris Siddiqui^{1, 2*}

Affiliation

¹Advanced Centre for Bioengineering and Bioinformatics (ACBB), Integral Information and Research Centre (IIRC), Integral University, Lucknow, Uttar Pradesh, India-226026;

²Department of Bioengineering, Faculty of Engineering, Integral University, Lucknow, Uttar Pradesh, India-226026; 3Department of Biosciences, Integral University, Lucknow, Uttar Pradesh, India-226026;

Email

mohdharis.siddiqui@gmail.com

Article Type

Hypothesis

Date

Received September 18, 2017; Revised September 20, 2017; Accepted September 20, 2017; Published September 30, 2017

Survivin (IAP proteins) remains an important target for anticancer drug development as it is reported to be over-expressed in tumor cells to enhance resistance to apoptotic stimuli. The study focuses on virtual screening of marine compounds inhibiting survivin, a multifunctional protein, using a computational approach. Structures of compounds were prepared using ChemDraw Ultra 10. Software and converted into its 3D PDB structure and its energy was minimized using Discovery Studio client 2.5. The target protein, survivin was retrieved from RCSB PDB. Lipinski’s rule and ADMET toxicity profiling was carried out on marine compounds and the filtered compounds were further promoted for molecular docking analysis and interaction studies using AutoDock Tools 4.0. Molecular docking results revealed that analog (AP 4) of Aplysin, showed very promising inhibitory potential against survivin with a binding energy of -8.75 kcal/mol and Ki 388.28 nM as compared to its known inhibitor, Celecoxib having binding energy of -6.65 kcal/mol and Ki 13.43 μM. AP 4. The analog depicted similarity in pattern when compared to standard. The result proposes AP 4, is an effective molecule exhibiting prominent potential to inhibit survivin and thus promoting apoptosis in tumor cells.

Keywords

Marine, Apoptosis, Survivin, Aplysin, analogs.

Citation

Shakeel et al. Bioinformation 13(9): 293-300 (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.