Abstract
The binding affinity of 2-ferrocenylbenzonitrile (2FBN) and 4-ferrocenylbenzonitrile (4FBN) with bovine serum albumin (BSA) has been investigated by cyclic voltammetry, absorption spectroscopy and molecular modelling techniques. The results indicated that both of the two derivatives could bind to BSA and cause conformational changes with the order 2FBN > 4FBN. The voltammetric behavior of 2FBN and 4FBN before and after the addition of the BSA suggests that the redox process is kinetically controlled by the diffusion step, and demonstrated that the diffusion coefficients of the 2FBN-BSA and 4-FBN-BSA adducts are lower than that of the free compounds. Furthermore, molecular docking suggested that the binding mode of the two compounds to BSA is of hydrophobic and hydrogen bond interactions, moreover the ligand 2FBN additionally show a π-cation interaction.
Highlights
Nitriles and cyanides are compounds containing a -CN functional group in their molecular structure
Many studies on the interaction of bovine serum albumin (BSA) with small molecules in this potential range have been carried out using cyclic voltammetry techniques, and all these studies have shown that BSA does not show any adsorption on the bare electrode surface at this potential range [46,47,48,49,50]
Binding free energies for the interaction of 2FBN and 4FBN with BSA, obtained from voltammetric experiments, were respectively -33.95 and -32.14 kJ mol-1, and these values are in good agreement with those obtained from adsorption spectroscopic assays (-33.77 and -31.40 kJ mol-1)
Summary
Nitriles and cyanides are compounds containing a -CN functional group in their molecular structure. In nitriles the -CN functional group is attached to an organic structure [1], but in cyanides, it is attached to an inorganic compound [2]. Cyanides are toxic because they denote the highly toxic inorganic salts of hydrogen cyanide, while nitriles are not toxic because they do not release cyanide ions [3,4]. The non-toxic properties of nitriles encouraged researchers to study their pharmacochemistry as potential drugs. The prevalence of nitrile-containing drugs shows the biocompatibility of the nitrile functionality [5,6]. Many pharmaceuticals drugs containing nitriles are either prescribed for many different types of diseases or are in clinical trial [6]
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