THE FEATURES OF PROTEIN BINDING BY RUTHENIUM COMPLEXES: DOCKING, FORCE FIELD AND QM/MM STUDIES

The ruthenium complexes are known for their anticancer property. Some ruthenium complexes can bind with protein that may be related to the anticancer activity. The protein binding features of few ruthenium complexes have been analyzed to understand the amino acid selectivity within protein sequences. The docking, Molecular mechanics and QM/MM methods are used to predict the binding sites of these ruthenium complexes. The fluorinated ruthenium pyridocarbazole is a protein binding complex. The cis-chlorodimethylsulphoxide-S-bis(1,10-phenanthroline) ruthenium (II) chloride [RuN(B)], trichlorodimethylsulphoxide-S-(1,10-phenanthroline) ruthenium (III) [RuN(C)] and cis-dichlorotetrakis(dimethylsulphoxide) ruthenium (II) [RuN(D)] complexes can bind perfectly within fluorinated ruthenium pyridocarbazole is binding region. The complexes are found selective of certain amino acids, and the formation hydrogen bonds within the complex bonded region are found.