Molecular docking studies and ADMET properties of new 1.2.3 triazole derivatives for anti-breast cancer activity

M. Ouassaf , S. Belaidi , K. Lotfy (1) , I. Daoud , H. Belaidi (2)

1 University of Tabuk
2 ISCR - Institut des Sciences Chimiques de Rennes

Aromatase inhibitors have emerged as promising candidates for the treatment of breast cancer, which represents the second most prevalent cancer in females and is considered as the second leading cause of death among women. Inhibitory effect of 1.2.3 triazole were evaluated on the human aromatase enzyme and compared with the Letrozole (LTZ), the most potent inhibitor of aromatase, which is used as anti-estrogen for breast cancer treatment. For this study MOLEGRO software was used to calculate inhibition energy (IE) of triazoles on aromatase enzyme p450 (3EQM.PDB). As a result we suggest p450-1.2.3 triazole complex has higher stability and stronger affinity because p450 shows more favorable interaction energy. Moreover, Molinspiration and ADMETSAR web servers used to calculate ADMET and physicochemical properties of the target compounds. © 2018 American Scientific Publishers.

Keywords: ADMET; Aromatase Inhibitors; Breast Cancer; Molecular Docking

Domains: Chemical Sciences

M. Ouassaf, S. Belaidi, K. Lotfy, I. Daoud, H. Belaidi. Molecular docking studies and ADMET properties of new 1.2.3 triazole derivatives for anti-breast cancer activity. Journal of Bionanoscience, 2018, 12 (1), pp.26-36. ⟨10.1166/jbns.2018.1505⟩. ⟨hal-01740139⟩