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2000
Volume 7, Issue 4
  • ISSN: 1570-1808
  • E-ISSN: 1875-628X

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.

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/content/journals/lddd/10.2174/157018010790945779
2010-05-01
2025-01-09
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/content/journals/lddd/10.2174/157018010790945779
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  • Article Type:
    Research Article
Keyword(s): 3D-QSAR; Docking; Molecular Field Analysis (MFA); Rheumatoid arthritis; TACE inhibitors
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