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Matematicheskaya Biologiya i Bioinformatika, 2018, Volume 13, Issue 1, Pages 290–307
DOI: https://doi.org/10.17537/2018.13.290
(Mi mbb337)
 

This article is cited in 1 scientific paper (total in 1 paper)

Bioinformatics

Molecular modeling of novel non-steroidal aromatase inhibitors containing 1,2,4-triazole

A. M. Andrianova, G. I. Nikolaevb, I. A. Kashinb, Y. V. Kornoushenkoa, S. A. Usanova

a Institute of Bioorganic Chemistry, National Academy of Sciences of Belarus, Minsk, Republic of Belarus
b United Institute of Informatics Problems, National Academy of Sciences of Belarus, Minsk, Republic of Belarus
References:
Abstract: Computer-aided design of the high-affinity inhibitors of aromatase based on 1,2,4-triasole derivatives was performed by molecular modeling tools. Potential biological activity of the designed compounds was evaluated by molecular docking and quantum chemistry calculations. As a result, nine hits that form a coordinate bond with the iron atom of the enzyme hem and effectively interact with its substrate-binding site were identified. Analysis of intermolecular interactions appearing in the structural complexes of these ligands with aromatase was carried out and the enthalpies of their formation were calculated. Based on the data obtained, the identified compounds were suggested to present good scaffolds for the development of novel effective drugs against breast cancer.
Key words: aromatase, computer-aided drug design, molecular docking, quantum chemistry, aromatase inhibitors, breast cancer.
Received 22.05.2018, Published 30.06.2018
Document Type: Article
UDC: 547:577:616-006
Language: Russian
Citation: A. M. Andrianov, G. I. Nikolaev, I. A. Kashin, Y. V. Kornoushenko, S. A. Usanov, “Molecular modeling of novel non-steroidal aromatase inhibitors containing 1,2,4-triazole”, Mat. Biolog. Bioinform., 13:1 (2018), 290–307
Citation in format AMSBIB
\Bibitem{AndNikKas18}
\by A.~M.~Andrianov, G.~I.~Nikolaev, I.~A.~Kashin, Y.~V.~Kornoushenko, S.~A.~Usanov
\paper Molecular modeling of novel non-steroidal aromatase inhibitors containing 1,2,4-triazole
\jour Mat. Biolog. Bioinform.
\yr 2018
\vol 13
\issue 1
\pages 290--307
\mathnet{http://mi.mathnet.ru/mbb337}
\crossref{https://doi.org/10.17537/2018.13.290
}
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  • This publication is cited in the following 1 articles:
    Citing articles in Google Scholar: Russian citations, English citations
    Related articles in Google Scholar: Russian articles, English articles
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    Full-text PDF :134
    References:25
     
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