Title

Molecular docking based screening of Noggin inhibitors

Authors

Sindhura Gudipati^1*, Ravi.M², Archana Mankad¹, HimanshuPandya¹, Y.T Jasrai¹

Affiliation

¹Department of Botany, Bioinformatics and Climate Change Impacts Management, School of Sciences, Gujarat University, Ahmedabad 300019, India;

²Schrodinger, Bangalore 560086, India

Email

sindhurag@yahoo.com;

Article Type

Hypothesis

Date

Received December 31, 2017; Revised January 16, 2018; Accepted January 16, 2018; Published January 31, 2018

Noggin (NOG) a BMP (bone morphogenetic protein) antagonist playsa key role in preferentially driving a subset of breast cancer cells towards the bone and causing osteolytic lesions leading to severe pain and discomfort in the patients. Owing to its role in bone metastasis, NOG could be promising molecular target in bone metastasis and that identifying small molecule inhibitors could aid in the treatment. Towards identifying cognate inhibitors of NOG, structure based virtual screen was employed. A total of 8.5 million ligands from e-molecule database were screened at a novel binding siteon NOGidentified by the Sitemap tool,employing GLIDE algorithm. Potential eight molecules were selected based on the Glide score, binding mode and H-bond interactions. Free energy of binding was calculated using Molecular mechanics based MMGBSA and the obtained energy was used in the prioritizing the compounds with the similar structures and glide score.Further, the compounds were evaluated for their druggability employing physico-chemical property analysis. Our study helped in identifying novel potential NOG inhibitors that can further be validated using invivo and invitro studies and these molecules can also be employed as tool compounds to study the functions of BMP.

Keywords

NOG, small molecules, docking, BMP antagonist

Citation

Gudipati et al. Bioinformation 14(1): 015-020 (2018)

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.