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]

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

Related Articles

Broad band dielectric spectroscopy studies on associative and nonassociative binary mixtures

In this present study, the dielectric relaxation and thermodynamic behavior of pure and binary mixtures of Triethylene glycol and ethyl benzoate and their binary mixtures ofeleven concentrations were investigated. The va...

Efficient Operation of On-farm Reservoir for Crops Requiring Five Numbers of Irrigation

The world water day is an occasion to reflect on the great importance of water for the existence of humanity. Without water, there is no life. Therefore, there is no greater challenge facing humankind than the challenge...

Double Diffusive Convection and the Improvement of Flow in Square Porous Annulus

There has been increased interest shown in recent years to investigate the behavior of heat and mass transfer in a square annulus with a porous medium fixed between the inner and outer walls. This paper aims to evaluate...

Agricity- An Agricultural Information System

Agricity is a agricultural information system that provides its users and researches to get online information about, the crop, statistical details and provide products based on this information. The trends of the crops...

“Computer Aided 3-D Modeling and Design of Human Elbow Joint”

Man-made elbow or simulated elbow or built elbow is in the long run utilized when organic elbow can't work further. Such conditions are crack, contamination, joint pain, separation and tendonitis. In one of these conditi...

Download PDF file
  • EP ID EP391400
  • DOI 10.9790/9622-0706015870.
  • Views 152
  • Downloads 0

How To Cite

N'Guessan Kouakou Nobel, Kafoumba BAMBA, Ouattara Wawohinlin Patrice, Nahossé ZIAO (2017). 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]. International Journal of engineering Research and Applications, 7(6), 58-70. https://europub.co.uk./articles/-A-391400