Title

In-vitro analysis of selective nutraceuticals binding to human transcription factors through computer aided molecular docking predictions

Authors

Mohammad Teimouri1, Muhammad Junaid2, Shoaib Saleem3, Abbas Khan2 & Arif Ali2

Affiliation

1Department of Biochemistry, Huazhong University of science and Technology, China; 2Department of Bioinformatics and Biostatistics, Shanghai Jiao tong University, Shanghai, China; 3Center for Biotechnology & Microbiology, University of Swat, Swat Khyber, Pakhtunkhwa, Pakistan

Email

Abbas Khan - E-mail: biotechuos4@gmail.com; *Corresponding author

Article Type

Hypothesis

Date

Received June 1, 2016; Revised June 16, 2016; Accepted June 21, 2016; Published October 17, 2016

The contest of cancer couldn't be completed without novel drug with novel modes of action, improved efficacy and acceptable pharmacokinetic properties. Transcription factors are attractive targets to develop anti-cancerous drugs. 6-Gingerol, Anethol analogues, Capsaicinoids, Curcumin, Dibenzoylmethane, Diosgenin, Eugenol, Gambogic acid, Thymoquinone, Ursolic acid, Xanthohumol, Zerumbone are the promising nutraceuticals that help in the prevention of cancer. These nutraceuticals showed promising activity in in vitro tests. In this study In-silico tools were applied to confirm the activity of these nutraceuticals against the transcription factors including Nuclear Factor-Kappa B (NF-κB), AP-1, NRF2, PPAR-γ, β-catenin/Wnt and Sonic Hedgehog. This studied followed molecular docking based approach to verify the in-vitro activities of the said nutraceuticals against the cancer. Molecular Docking based approached provide a path towards the identification of novel ligands against these transcription factors. Based on the interaction of Cardamoninand capsaicin it was found to have an influencing role against the transcription factor like NF-κB andPPAR-γ. The interaction of Cardamoninwith NF-κBand capsaicinwith PPAR-γ provide a way toward structure-based virtual screening to identify novel ligands against the targets which could be very help full in successful chemotherapy of cancer. This study delivers structural features of nutraceuticals and its interactions against different transcription factors and gives a theoretical entry to use these compounds as a potential inhibitor against the transcription factors involved in cancer.

Keywords:

In-vitro analysis, nutraceuticals binding, human transcription factors, computer aided, molecular docking, predictions

Citation

Teimouri et al. Bioinformation 12(7): 354-358 (2016)

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.