Three dimensional molecular field analysis of thiomorpholine analogs of TACE inhibitors using receptor based alignment

Malkeet Singh Bahia, Neha Bagga, Rambabu Gundla, Om Silakari

Research output: Contribution to journalArticlepeer-review

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 r 2 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.

Original languageEnglish
Pages (from-to)269-274
Number of pages6
JournalLetters in Drug Design and Discovery
Volume7
Issue number4
DOIs
StatePublished - May 2010
Externally publishedYes

Keywords

  • 3D-QSAR
  • Docking
  • Molecular field analysis (MFA)
  • Rheumatoid arthritis
  • TACE inhibitors

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