title: Molecular docking studies of benzimidazopyrimidine and coumarin substituted benzimidazopyrimidine derivatives: As potential human Aurora A kinase inhibitors.
abstract: Protein kinases are important drug targets in human cancers, inflammation and metabolic diseases. Docking studies was performed for all the benzimidazopyrimidine and coumarin substituted benzimidazopyridimine derivatives with human Aurora A kinase target (3FDN) employing flexible ligand docking approach by using AutoDock 4.2. All the compounds were found to have minimum binding energy ranging from -6.26 to -9.29 kJ/mol. Among the molecules tested for docking study, 10-(6-Bromo-2-oxo- 2H-chromen-4-ylmethyl)-2-isopropyl-10H-benzo[4,5]imidazo[1,2-a]pyrimidin-4-one (2k) showed minimum binding energy (-9.29 kJ/mol) with ligand efficiency of -0.31. All the ligands were docked deeply within the binding pocket region of 3FDN showing hydrogen bonds with Ala 213 and Asn 261. The docking study results showed that these derivatives are excellent inhibitor of human Aurora A kinase target; and also all these docked compounds have good inhibition constant, vdW + Hbond + desolv energy with best RMSD value.
authors: Department of Studies in Physics, Manasagangotri, University of Mysore, Mysore- 570006, India.
authors: Chandra
authors: P. G. Department of Chemistry, Central College Campus, Bangalore University, Bangalore- 560001, India.
authors: Kallimeledoddi B
authors: KB
authors: Puttaraju
authors: Department of Physics, Acharya Institute of Technology, Bangalore- 560090, India.
authors: Sankanahally Srinivasshetty
authors: SS
authors: Mahesh
authors: P. G. Department of Chemistry, Central College Campus, Bangalore University, Bangalore- 560001, India.
authors: Kalegowda
authors: K
authors: Shivashankar
authors: Department of Studies in Physics, Manasagangotri, University of Mysore, Mysore- 570006, India.
authors: Neratur Krishnappagowda
authors: NK
authors: Lokanath
authors: Department of Studies in Physics, Manasagangotri, University of Mysore, Mysore- 570006, India.
authors: Mahendra
authors: M
authors: Madegowda
keywords: Aurora A; Benzimidazopyrimidine and coumarin substituted benzimidazopyridimine derivatives; Docking studies; Single crystal structure