In Silico, in Vitro and in vivo Ecotoxicology and Biodegradability Evaluations of Bioactive Schiff Base Ligand

Abstract

Bioactive Schiff base ligand, 2-[(1E)-N-{2-[(2-{(Z)-[1-(2 hydroxyphenyl)ethylidene]amino} ethyl)amino]ethyl}ethanimidoyl]phenol was selected for in silico, in vitro and in vivo ecotoxicological and biodegradability studies. In vivo and in vitro ecotoxicological evaluations were estimated by the use of snails (Eobania vermiculata) and microorganisms’ bacteria and fungus respectively. In silico ecotoxicological and biodegradability predictions were carried out online computer software programs such as Pro Tox, Pred-skin, Endocrine Disruptor Knowledge Base (EDKB) and UM-BBD. The obtained results from in vivo bioassays showed moderate toxicity of the ligand at the high concentration (1000 µg/mL) with mortality percent value of 35%. For in vitro evaluations, results showed negative effect against bacteria and fungus. In silico predictions, results showed low toxicity with high LD50 of 4340 mg/kg, no toxic targets and low probability to bind with the majority of endocrine receptors with docking ranging between -7.4 and -8.9. In addition, the results from Human skin sensitization and Murine local lymph node assay indicate sensitizer effect of the ligand. For biodegradability prediction, the results indicate the ability of microorganism to degrade the ligand with no-toxic resultant products. We conclude the possibility to using the ligand without risks from environment and human health.