Level of trace elements in serum and toenail samples of patients with onychocryptosis (ingrown toenail) and onychomycosis.

BACKGROUND: Onychocryptosis (ingrown toenail) and onychomycosis are common pathologies of the toenail and affecting many people. Since levels of trace elements have been shown to vary in certain diseases, in the presented work, chromium (Cr), copper (Cu), iron (Fe), magnesium (Mg), manganese (Mn), selenium (Se), and zinc (Zn) levels of toenail and serum samples of healthy individuals and patients with onychocryptosis and onychomycosis were compared. METHODS: Serum and toenail samples of 88 voluntary subjects (healthy n = 24; onychomycosis n = 24; onychocryptosis n = 40) aged between 19-80 years were collected. Levels of trace elements in the samples were analyzed by using an inductively coupled plasma-optical emission spectrophotometer (ICP-OES Thermo iCAP - 6000). The differences in medians between the groups for elements were evaluated with Kruskal -Wallis H test with post hoc for pairwise comparisons in SPSS 18. RESULTS: Mg (p < 0.001) and Mn (p = 0.002) levels were significantly increased whereas Zn (p = 0.011) level was decreased in toenails of patients with onychomycosis compared to healthy subjects. Although Mg and Mn levels were higher in female subjects with onychomycosis (p = 0.001; p = 0.019), Mn was only increased in male subjects (p = 0.015). Mg was the only trace element found to be independent of sex, age, and smoking status in patients with onychomycosis. However, no significant difference has been found in serum trace element levels neither between any groups nor toenail trace element levels of patients with onychocryptosis and healthy subjects. CONCLUSION: As a response of the human body to pathogens like fungi in toenails, Mg, Mn and Zn levels vary. Especially the role of Mg ions in onychomycosis needs to be investigated more specifically.

Designing of multi-targeted molecules using combination of molecular screening and in silico drug cardiotoxicity prediction approaches.

We have previously investigated and reported a set of phenol- and indole-based derivatives at the binding pockets of carbonic anhydrase isoenzymes using in silico and in vitro analyses. In this study, we extended our analysis to explore multi-targeted molecules from this set of compounds. Thus, 26 ligands are screened at the binding sites of 229 proteins from 5 main enzyme family classes using molecular docking algorithms. Derived docking scores are compared with reported results of ligands at carbonic anhydrase I and II isoenzymes. Results showed potency of multi-targeted drugs of a few compounds from investigated ligand set. These promising ligands are then tested in silico for their cardiotoxicity risks. Results of this work can be used to improve the desired effects of these compounds by molecular engineering studies. In addition these results may lead to further investigation of studied molecules by medicinal chemists to explore different therapeutic aims.