| Literature DB >> 29730188 |
Assunta Giordano1, Giovanni Forte2, Luigia Massimo3, Raffaele Riccio2, Giuseppe Bifulco4, Simone Di Micco5.
Abstract
Inverse Virtual Screening (IVS) is a docking based approach aimed to the evaluation of the virtual ability of a single compound to interact with a library of proteins. For the first time, we applied this methodology to a library of synthetic compounds, which proved to be inactive towards the target they were initially designed for. Trifluoromethyl-benzenesulfonamides 3-21 were repositioned by means of IVS identifying new lead compounds (14-16, 19 and 20) for the inhibition of erbB4 in the low micromolar range. Among these, compound 20 exhibited an interesting value of IC50 on MCF7 cell lines, thus validating IVS in lead repurposing.Entities:
Keywords: Antitumor compounds; Dual inhibitors; Inverse virtual screening; Lead repurposing; erbB4 inhibitors
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Year: 2018 PMID： 29730188 DOI： 10.1016/j.ejmech.2018.04.018
Source DB: PubMed Journal: Eur J Med Chem ISSN： 0223-5234 Impact factor: 6.514