Author(s):
Pavlo V. Zadorozhnii, Vadym V. Kiselev, Nataliia O. Teslenko, Aleksandr V. Kharchenko, Ihor O. Pokotylo, Oxana V. Okhtina, Oxana V. Kryshchyk
Email(s):
torfp@i.ua
DOI:
10.5958/0974-360X.2017.00718.1 
Address:
Pavlo V. Zadorozhnii*, Vadym V. Kiselev, Nataliia O. Teslenko, Aleksandr V. Kharchenko,
Ihor O. Pokotylo, Oxana V. Okhtina, Oxana V. Kryshchyk
Department of Organic Substances and Pharmaceutical Preparations, Ukrainian State University of Chemical Technology, Gagarin Ave., 8, Dnipro 49005, Ukraine.
*Corresponding Author
Published In:
Volume - 10,
Issue - 11,
Year - 2017
ABSTRACT:
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.
Cite this article:
Pavlo V. Zadorozhnii, Vadym V. Kiselev, Nataliia O. Teslenko, Aleksandr V. Kharchenko, Ihor O. Pokotylo, Oxana V. Okhtina, Oxana V. Kryshchyk. In Silico Prediction and Molecular Docking Studies of N-Amidoalkylated Derivatives of 1,3,4-Oxadiazole as COX-1 and COX-2 Potential Inhibitors. Research J. Pharm. and Tech 2017; 10(11): 3957-3963. doi: 10.5958/0974-360X.2017.00718.1
Cite(Electronic):
Pavlo V. Zadorozhnii, Vadym V. Kiselev, Nataliia O. Teslenko, Aleksandr V. Kharchenko, Ihor O. Pokotylo, Oxana V. Okhtina, Oxana V. Kryshchyk. In Silico Prediction and Molecular Docking Studies of N-Amidoalkylated Derivatives of 1,3,4-Oxadiazole as COX-1 and COX-2 Potential Inhibitors. Research J. Pharm. and Tech 2017; 10(11): 3957-3963. doi: 10.5958/0974-360X.2017.00718.1 Available on: https://rjptonline.org/AbstractView.aspx?PID=2017-10-11-57