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Mar. Drugs 2019, 17(2), 113; https://doi.org/10.3390/md17020113

Fourfold Filtered Statistical/Computational Approach for the Identification of Imidazole Compounds as HO-1 Inhibitors from Natural Products

1
Department of Drug Sciences, University of Catania, V.le A. Doria, 95125 Catania, Italy
2
Consorzio Interuniversitario Nazionale di ricerca in Metodologie e Processi Innovativi di Sintesi (C.I.N.M.P.S.), Via E. Orabona, 4, 70125 Bari, Italy
*
Authors to whom correspondence should be addressed.
Received: 16 January 2019 / Revised: 8 February 2019 / Accepted: 9 February 2019 / Published: 12 February 2019
(This article belongs to the Special Issue Molecular Docking in Marine Drug Discovery & Design)
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Abstract

Over-regulation of Heme oxygenase 1 (HO-1) has been recently identified in many types of human cancer, and in these cases, poor clinical outcomes are normally reported. Indeed, the inhibition of HO-1 is being considered as an anticancer approach. Imidazole scaffold is normally present in most of the classical HO-1 inhibitors and seems indispensable to the inhibitory activity due to its strong interaction with the Fe(II) of the heme group. In this paper, we searched for new potentially HO-1 inhibitors among three different databases: Marine Natural Products (MNP), ZINC Natural Products (ZNP) and Super Natural II (SN2). 484,527 compounds were retrieved from the databases and filtered through four statistical/computational filters (2D descriptors, 2D-QSAR pharmacophoric model, 3D-QSAR pharmacophoric model, and docking). Different imidazole-based compounds were suggested by our methodology to be potentially active in inhibiting the HO-1, and the results have been rationalized by the bioactivity of the filtered molecules reported in the literature. View Full-Text
Keywords: virtual screening; marine products database; natural products database; heme oxygenase; HO-1 inhibitors; imidazole virtual screening; marine products database; natural products database; heme oxygenase; HO-1 inhibitors; imidazole
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Floresta, G.; Amata, E.; Gentile, D.; Romeo, G.; Marrazzo, A.; Pittalà, V.; Salerno, L.; Rescifina, A. Fourfold Filtered Statistical/Computational Approach for the Identification of Imidazole Compounds as HO-1 Inhibitors from Natural Products. Mar. Drugs 2019, 17, 113.

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