Anti-inflammatory Pyrazole Derivatives as Aurora Kinase Inhibitors-Molecular Docking and ADMET Studies

Harathi Perka; Satyavati D; Vijaya Kuchana; Shiva Jyothi B; Prasad VVSR

Abstract

Anti-inflammatory Pyrazole Derivatives as Aurora Kinase Inhibitors-Molecular Docking and ADMET Studies

Author(s): Harathi Perka, Satyavati D, Vijaya Kuchana, Shiva Jyothi B, Prasad VVSR

In our earlier research we have synthesized series of substituted 3,5-diphenyl-4,5-dihydro-pyrazole-1-carbothioic acid benzylideneamide derivatives and evaluated for their anti-inflammatory activity. In the recent years, pyrazole derivatives are proved for their varied pharmacological effects ranging from antimicrobial activity to anti-cancer effects. In this study, we have hypothesized the efficiency of our earlier synthesized anti-inflammatory diphenyl-pyrazole derivatives for their potential in inhibition of Aurora kinase protein, through molecular docking studies. Molecular docking simulation studies are performed using Glide XP module of Schrodinger Suite and ligand binding energies are also calculated. Molecular docking studies of the selected compounds against Aurora kinase revealed superior docking scores ranging from -8.273 (compound 8) to -5.641 (compound 2) and also provided insight of binding conformations of the ligands in Aurora kinase protein environment. Additionally, molecular property and Absorption, Distribution, Metabolism and Excretion (ADME) predictor analysis is also performed for the dataset ligands, which further provided the probable explanation for the binding potentials.

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