Structural basis of amino pyrimidine derivatives for inhibitory activity of PKC-θ: 3D-QSAR and molecular docking studies

Om Silakari, Sukhvir Chand, Malkeet Singh Bahia

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

In the present study, 3D-QSAR analysis was performed on a set of 56 amino pyrimidine PKC-θ inhibitors utilizing docking based alignment. The best 3D-QSAR model exhibited the highest value of Q2 (0.825) and also displayed high values of R2 (0.937), F (184.600) and low SD (0.240). The selected model was validated by determining the Pearson-r (0.915) for test set molecules. Docking simulation was carried out to explore the binding interactions of the molecules with active site amino acid residues of the receptor and subsequently to validate the generated 3D-QSAR model. The results of 3D-QSAR and docking analysis exerted complementary fit that strengthen the stability and reliability of the generated model. Therefore, the combined study of 3D-QSAR and docking analysis may successfully be used for the rational designing of new potent congeners.

Original languageEnglish
Pages (from-to)659-668
Number of pages10
JournalMolecular Informatics
Volume31
Issue number9
DOIs
StatePublished - Sep 2012
Externally publishedYes

Keywords

  • 3D-QSAR
  • Amino pyridine inhibitors
  • Docking
  • Inflammation, PKC-θ

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