Three Dimensional Molecular Field Analysis of Thiomorpholine Analogs of TACE Inhibitors Using Receptor Based Alignment

Title: Three Dimensional Molecular Field Analysis of Thiomorpholine Analogs of TACE Inhibitors Using Receptor Based Alignment

Volume: 7 Issue: 4

Author(s): Malkeet Singh Bahia, Neha Bagga, Rambabu Gundla and Om Silakari

Affiliation:

Keywords: TACE inhibitors, Rheumatoid arthritis, 3D-QSAR, Molecular Field Analysis (MFA), Docking

Abstract: Thiomorpholine analogs (TML) have been identified as novel class of potent tumor necrosis factor-α converting enzyme (TACE) inhibitors. A computational strategy based on molecular docking studies, followed by MFA analysis has been performed to elucidate the atomic details of the TACE/TML interactions and to identify the most important features impacting TACE inhibitory activity of TMLs. The generated MFA model resulted to be well predictive, and gave r2 test 0.723, conventional r2 0.982 and r2 cv 0.811. The 3D-QSAR field contributions and the structural features of the TACE binding site showed a good correlation. These studies will be useful to design new TACE inhibitors with improved potency.

Cite this article as:

Bahia Singh Malkeet, Bagga Neha, Gundla Rambabu and Silakari Om, Three Dimensional Molecular Field Analysis of Thiomorpholine Analogs of TACE Inhibitors Using Receptor Based Alignment, Letters in Drug Design & Discovery 2010; 7 (4) . https://dx.doi.org/10.2174/157018010790945779