Anthranilate derivatives as TACE inhibitors: Docking based CoMFA and CoMSIA analyses

Malkeet Singh Bahia, Shravan Kumar Gunda, Shwetha Reddy Gade, Saikh Mahmood, Ravikumar Muttineni, Om Silakari

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


Anthranilic acid based derivatives (ANTs) have been identified as a novel class of potent tumor necrosis factor-α converting enzyme (TACE) inhibitors. A computational strategy based on molecular docking studies, followed by CoMFA and CoMSIA analyses has been performed to elucidate the atomic details of the TACE/ANT interactions and also to identify the most important features impacting TACE inhibitory activity of ANTs. The CoMSIA model resulted to be slightly more predictive than CoMFA model, and gave conventional r 2 0.991, r cv 2 0.793, q 2 0.777, SEE 0.050, F-value 655.610, and r test 2 0.871. 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)9-19
Number of pages11
JournalJournal of Molecular Modeling
Issue number1
StatePublished - Jan 2011
Externally publishedYes


  • 3D-QSAR
  • CoMFA
  • CoMSIA
  • Docking
  • Rheumatoid arthritis
  • TACE inhibitors


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