Receptor-guided 3D-QSAR studies, molecular dynamics simulation and free energy calculations of Btk kinase inhibitors.

ABSTRACT:

Background

Bruton tyrosine kinase (Btk) plays an important role in B-cell development, differentiation, and signaling. It is also found be in involved in male immunodeficiency disease such as X-linked agammaglobulinemia (XLA). Btk is considered as a potential therapeutic target for treating autoimmune diseases and hematological malignancies.

Results

In this work, a combined molecular modeling study was performed on a series of thieno [3,2-c] pyridine-4-amine derivatives as Btk inhibitors. Receptor-guided COMFA (q ² = 0.574, NOC = 3, r ² = 0.924) and COMSIA (q ² = 0.646, NOC = 6, r ² = 0.971) models were generated based on the docked conformation of the most active compound 26. All the developed models were tested for robustness usi

SUBMITTER: Balasubramanian PK 

PROVIDER: S-EPMC5374705 | biostudies-literature | 2017 Mar

REPOSITORIES: biostudies-literature