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Virtual screening, synthesis and biological evaluation of DNA intercalating antiviral agents
Authors
Amirkhanov R.
Andronati S.
+13 more
Goncharova E.
Horvath D.
Karpenko A.
Klimenko K.
Krysko A.
Kuz'min V.
Levandovskiy I.
Lyakhov S.
Marcou G.
Polishchuk P.
Shibinskaya M.
Varnek A.
Zenkova M.
Publication date
1 March 2020
Publisher
Abstract
© 2017 Elsevier Ltd This paper describes computer-aided design of new anti-viral agents against Vaccinia virus (VACV) potentially acting as nucleic acid intercalators. Earlier obtained experimental data for DNA intercalation affinities and activities against Vesicular stomatitis virus (VSV) have been used to build, respectively, pharmacophore and QSAR models. These models were used for virtual screening of a database of 245 molecules generated around typical scaffolds of known DNA intercalators. This resulted in 12 hits which then were synthesized and tested for antiviral activity against VaV together with 43 compounds earlier studied against VSV. Two compounds displaying high antiviral activity against VaV and low cytotoxicity were selected for further antiviral activity investigations
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oai:rour.neicon.ru:rour/167630
Last time updated on 04/04/2020
National Open Repository Aggregator (NORA)
See this paper in CORE
Go to the repository landing page
Download from data provider
oai:rour.neicon.ru:rour/168408
Last time updated on 04/04/2020