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Research Journal of Pharmacy and Technology
Year : 2017, Volume : 10, Issue : 4
First page : ( 1091) Last page : ( 1097)
Print ISSN : 0974-3618. Online ISSN : 0974-360X.
Article DOI : 10.5958/0974-360X.2017.00198.6

Molecular Docking Studies of N-5-Aryl-1, 3, 4-oxadiazolo-2, 2-dichloroacetamidines as Inhibitors of Enoyl-ACP Reductase Mycobacterium tuberculosis

Zadorozhnii Pavlo V.*, Kiselev Vadym V., Titova Anastasia E., Kharchenko Aleksandr V., Pokotylo Ihor O., Okhtina 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 17 July, 2017.

Abstract

In this paper, we have carried out in silico modeling of inhibition of enzyme Enoyl-ACP reductase (InhA) Mycobacterium tuberculosis N-5-aryl-1, 3, 4-oxadiazolo-2, 2-dichloroacetamidines using the software package ArgusLab 4.0.1. Based on the results of molecular docking we have selected compounds leaders that form more stable complexes with the enzyme as compared to known inhibitors. The studied compounds are a promising class of compounds with potential anti-TB activity, and they can be recommended for further research to treat this disease. The structures of the investigated compounds have been checked for compliance with Lipinski criteria. The prediction of acute toxicity in rats has been carried out in oral and intravenous routes of administration using GUSAR program.

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Keywords

Antitubercular, 1,3,4-Oxadiazole, Amidine, Docking, InhA.

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