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Zadorozhnii, Pavlo V.
- Molecular Docking Studies of N-5-Aryl-1, 3, 4-oxadiazolo-2, 2-dichloroacetamidines as Inhibitors of Enoyl-ACP Reductase Mycobacterium tuberculosis
Abstract Views :179 |
PDF Views:1
Authors
Pavlo V. Zadorozhnii
1,
Vadym V. Kiselev
1,
Anastasia E. Titova
1,
Aleksandr V. Kharchenko
1,
Ihor O. Pokotylo
1,
Oxana V. Okhtina
1
Affiliations
1 Department of Organic Substances and Pharmaceutical Preparations, Ukrainian State University of Chemical Technology, Gagarin Ave., 8, Dnipro, 49005, UA
1 Department of Organic Substances and Pharmaceutical Preparations, Ukrainian State University of Chemical Technology, Gagarin Ave., 8, Dnipro, 49005, UA
Source
Research Journal of Pharmacy and Technology, Vol 10, No 4 (2017), Pagination: 1091-1097Abstract
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.Keywords
Antitubercular, 1,3,4-Oxadiazole, Amidine, Docking, InhA.
- Molecular Docking Studies of N-(((5-Aryl-1,3,4-Oxadiazol-2-yl)Amino)Methyl)- and N-(2,2,2-Trichloro-1-((5-Aryl-1,3,4-Oxadiazol-2-yl)Amino)Ethyl)Carboxamides as Potential Inhibitors of GSK-3β
Abstract Views :179 |
PDF Views:0
Authors
Pavlo V. Zadorozhnii
1,
Ihor O. Pokotylo
1,
Vadym V. Kiselev
1,
Oxana V. Okhtina
1,
Aleksandr V. Kharchenko
1
Affiliations
1 Department of Organic Substances and Pharmaceutical Preparations, Ukrainian State University of Chemical Technology, Gagarin Ave., 8, Dnipro 49005, UA
1 Department of Organic Substances and Pharmaceutical Preparations, Ukrainian State University of Chemical Technology, Gagarin Ave., 8, Dnipro 49005, UA
Source
Research Journal of Pharmacy and Technology, Vol 12, No 2 (2019), Pagination: 523-530Abstract
In this study it has been carried out in silico modeling of glycogen synthase kinase-3β inhibition by N-amidoalkylated derivatives of 2-amino-1,3,4-oxadiazole, using software ArgusLab 4.0.1. It has been shown that the structures being studied mainly form stronger complexes with the enzyme compared to the known inhibitor. Based on the results of molecular docking, the compounds leaders N-(((5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl)amino)methyl) benzamide and 2,4-dichloro-N-(2,2,2-trichloro-1-((5-(p-tolyl)-1,3,4-oxadiazol-2-yl)amino)ethyl) benzamide have been chosen. The compound N-(((5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl)amino)methyl)benzamide has been known before, and the compound 2,4-dichloro-N-(2,2,2-trichloro-1-((5-(p-tolyl)-1,3,4-oxadiazol-2-yl)amino)ethyl) benzamide has been obtained for the first time. They can be recommended for further studies in the treatment of Alzheimer's disease.Keywords
Alzheimer’s Disease, 1,3,4-Oxadiazole, Docking, GSK-3β, Inhibitors, Synthesis, ArgusLab.References
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