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Research Journal of Pharmacy and Technology
Year : 2017, Volume : 10, Issue : 11
First page : ( 3957) Last page : ( 3963)
Print ISSN : 0974-3618. Online ISSN : 0974-360X.
Article DOI : 10.5958/0974-360X.2017.00718.1

In Silico Prediction and Molecular Docking Studies of N-Amidoalkylated Derivatives of 1, 3, 4-Oxadiazole as COX-1 and COX-2 Potential Inhibitors

Zadorozhnii Pavlo V.*, Kiselev Vadym V., Teslenko Nataliia O., Kharchenko Aleksandr V., Pokotylo Ihor O., Okhtina Oxana V., Kryshchyk Oxana V.

Department of Organic Substances and Pharmaceutical Preparations, Ukrainian State University of Chemical Technology, Gagarin Ave., 8, Dnipro, 49005, Ukraine

*Corresponding Author E-mail: torfp@i.ua

Online published on 26 March, 2018.

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.

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Keywords

1, 3, 4-Oxadiazole, Amidoalkylated, COX-1, COX-2, Inhibitor, Molecular Docking.

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