In Silico Prediction and Molecular Docking Studies of N-Amidoalkylated Derivatives of 1, 3, 4-Oxadiazole as COX-1 and COX-2 Potential Inhibitors
Pavlo V. Zadorozhnii, Vadym V. Kiselev, Nataliia O. Teslenko, Aleksandr V. Kharchenko, Ihor O. Pokotylo, Oxana V. Okhtina, O. V. Krishchik · Research Journal of Pharmacy and Technology · 2017
In this paper, using the PASS and GUSAR software packages, we have prognosed the analgesic activity and acute toxicity of N-amidoalkylated derivatives of 2-amino-5-aryl-1, 3, 4-oxadiazole. Presumably, the analgesic activity of these compounds is associated with inhibition of the COX-1 and COX-2 enzymes. Therefore, in silico inhibition modeling of these enzymes has been carried out, using the ArgusLab 4.0.1 software package. The studied structures are shown to preferentially form stronger complexes with enzymes, in comparison with known inhibitors. The compounds hits have been selected, based on the results of molecular docking.