DOI: 10.36347/sjams.2019.v07i01.031

Pages: 167-173

Objectives: The aim of the present work was to predict physico-chemical, biological proprieties, bioactivity, oral bioavailability, Drug-Likeness and pharmacokinetics-toxicity (ADMET) of the ligand 2-[(1E)-N-{2-[(2-{(Z)-[1-(2-hydroxyphenyl) ethylidene] amino}ethyl) amino]ethyl}ethanimidoyl]phenol. Methods: In silico, physico-chemical, biological proprieties, bioactivity, oral bioavailability and pharmacokinetics-toxicity (ADMET), of the ligand were predicted by online computer software programs such as Molinspiration, Molsoft, ACD/I-Lab, pkCSM and admetSAR. Results: Our results indicate that the ligand acts as drug-like with an excellent maximum passive absorption (100%) and with drug likeness score of 0.21, and has a good oral bioavailability with a score of 0.55, which agrees with drug discovery rules: Lipinski (Pfizer), Ghose (Amgen), Veber (GSK), Egan (Pharmacia), and Muegge (Bayer). Results also showed that the enzymatic inhibitory effect of the ligand with predicted value of 0.01. In addition, non-carcinogenicity and non- mutagenicity were predicted. Conclusion: The ligand has an excellent bioavailability and enzymatic inhibitory effect, which was the possibility to be a safe oral drug-candidate in the future.