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A combined computational/experimental study on HSA binding of two water-soluble Schiff base ligands derived from pyridine derivative and ethylendiamine

Due to the interesting chemical and physical properties, Schiff bases have received significant attention in recent years (Amiri et al., 2017; Shahraki, Shiri, & Saeidifar, 2017). In these compounds, imine bond is formed easily by condensation of primary or secondary amines with carbonyl groups. The Schiff base ligands have high coordination ability and very strong biological properties (Shahraki et al., 2017). Although in the past decade these compounds have been extensively studied, still they are highly considered. These compounds exhibited many biological activity such as antitumor, antibiotics, antifungal, antimicrobial, anticancer and antibacterial properties, and finally, they have appropriate for binding to DNA and HSA macromolecules (Dehkhodaei, Sahihi, & Amiri Rudbari, 2017). In the field of bioinorganic chemistry, the Schiff base ligands that derived from heterocyclic compounds such as pyridine are of high importance because of the presence of one or more ring containing nitrogen atom with a localized pair of electrons (Shokohi-Pour, Chiniforoshan, Sabzalian, Esmaeili, & Momtazi-borojeni, 2017). Human serum albumin (HSA) is the most abundant plasma protein. Also, it is known as the dominant transporter plasma protein for endogenous and exogenous ligands (e.g. fatty acids and hormones) and is one of the most important targets in binding of various drugs (e.g. warfarin, diazepam and Ibuprofen) and metal ions. The HSA-binding of a drug increases its solubility in plasma, decreases its toxicity, protects it from oxidation, prolongs it’s in vivo half-life, and increases its pharmaceutical effect. Understanding of these interaction mechanisms help us to know the pharmacodynamics and pharmacokinetics effects of drugs. Hence, investigation of the interaction of small drug molecules with HSA is very important for the discovery of the mystery of life and the interaction mechanisms of drugs (Shahraki & Heydari, 2017). In this paper, two water-soluble Schiff bases were synthesized by the reaction of 4-pyridinecarbaldehyde or 4-pyridylmethyl ketone with ethylenediamine (Scheme S1). Then, the bidentate Schiff base compounds were characterized by H NMR spectroscopies and elemental analysis. In addition, the molecular structure of one of these compounds was determined by single crystal X-ray diffraction technique. Then, the binding ability of these two Schiff bases with HSA was investigated using UV–vis and fluorescence spectroscopy, molecular docking, and molecular dynamics simulation methods.