Molecular docking based screening of Noggin inhibitors.

ABSTRACT: Noggin (NOG) a BMP (bone morphogenetic protein) antagonist plays a 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 site on NOG identified 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 calculat

SUBMITTER: Gudipati S 

PROVIDER: S-EPMC5818642 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature