Theoretical investigation of the Structure Activity Relationships (SARs) of a series of five isomeric α, β, γ, δ, ε ruthenium complexes RuCl2L2 with azopyridine ligands [L= azpy, tazpy, 4mazpy, 5mazpy]
Journal Title: International Journal of engineering Research and Applications - Year 2017, Vol 7, Issue 6
Abstract
Theoretical study of a series of isomeric α-, β-, γ-, δ-, ε-RuCl2L2 (L= azpy, tazpy, 4mazpy, 5mazpy) complexes is carried out using the density functional theory (DFT) method at B3LYP/LanL2DZ level. The effects of the ligand on the electronic structures and related properties, e.g. the components and the energies of some frontier molecular orbital, the net charge populations of some main atoms of the complexes, the effect of substituent methyl as well as the Structure Activity-Relationships (SARs) of the complexes were investigated. The results show that the sterical differences between isomeric structures of these complexes have serious influence on their electronic structures and related properties. First and foremost, the geometric configuration of δ-Cl and γ-Cl isomers must be advantageous to the conjugative ligand to intercalate between DNA-base-pairs in comparison with α-Cl, β-Cl and ε-Cl complexes. Secondly, the energy order of the lowest unoccupied molecular orbital (LUMO) of the isomers is ELUMO(δ-Cl) < ELUMO(γ-Cl) < ELUMO(ε-Cl) < ELUMO(α-Cl) < ELUMO(β-Cl). And their HOMO-LUMO gap energy is classified as ΔE(δ-Cl) < ΔE(γ-Cl) < ΔE(ε-Cl)< ΔE(α-Cl)< ΔE(β-Cl). Thirdly, the dipole moments (µ) of the isomers, expressing the hydrophobic parameters of the molecules, was also classified as μ(ε-Cl) > μ(β-Cl) > μ(α-Cl) > μ(γ-Cl) > μ(δ-Cl). Finally, the net charge of the ligands azopyridine that defines the aptitude for the ligand to accept the electron from DNA, are classified as QL(δ-Cl) > QL(γ-Cl) > QL(ε-Cl) > QL(α-Cl) >QL(β-Cl). These electronic and geometric structural characteristics can be used to explain the trend in the anticancer-activities (A) of isomeric α-, β-, γ- RuCl2L2 (L= azpy, tazpy, 4mazpy) or to predict the order of activity of the five δ-Cl, γ-Cl, α-Cl, β-Cl and ε-Cl isomers of the three complexes RuCl2(azpy)2, RuCl2(tazpy)2 and RuCl2(4mazpy)2. They are also suitable to predict the activity of five non synthesized isomers of RuCl2(5mazpy)2 since the three azopyridine ligands tazpy, 4mazpy and 5mazpy display the same number of electrons.
Authors and Affiliations
N'Guessan Kouakou Nobel, Kafoumba BAMBA, Ouattara Wawohinlin Patrice, Nahossé ZIAO
Keywords
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- EP ID EP391400
- DOI 10.9790/9622-0706015870.
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