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  • Chem Sci Trans., 2014, 3(1),  pp 268-280  

    DOI:10.7598/cst2014.590

    Research Article

    Molecular Docking and 3D-QSAR Studies on Substituted Imidazoles as Inhibitors of P38α MAP Kinase

  • MOHAN BABU JATAVATH, SABIHA FATIMA, SREE KANTH SIVAN and VIJJULATHA MANGA
  • Molecular Modeling and Medicinal Chemistry Group, Department of Chemistry, Nizam College, Osmania University, Basheerbagh, Hyderabad-500 001, India
  • Abstract

    Map kinases control many cellular events from complex programs, such as embryogenesis, cell differentiation, cell proliferation and cell death to short-term changes required for homeostasis and acute hormonal responses. Molecular docking and 3D-QSAR studies were performed on human P38α MAP kinase inhibitors. Docked conformation obtained for each molecule was used as such for 3D-QSAR analysis. Molecules were divided into training and test set randomly. PLS analysis was performed to obtain QSAR models using CoMFA and CoMSIA studies. Derived models showed good statistical reliability that is evident from their q2loo, r2 and r2pred values. Information obtained from the 3D-QSAR helped us in optimization of lead molecule and design of novel potential inhibitors.

    Keywords

    P38α Mitogen Activated Protein Kinase, Imidazoles, Comparative molecular field analysis, Comparative molecular similarity indices analysis, Docking

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