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Issue 10, 2011
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A method for estimating the risk of drug-induced phototoxicity and its application to smoothened inhibitors

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Abstract

The energy difference between the frontier-orbital HOMO–LUMO gaps calculated for the ground state of marketed oral drugs correlated with their observed phototoxicity. This molecular descriptor, together with their maximal molar absorptivity for UV light above 290 nm, can be used to predict phototoxicity risks. This is demonstrated for the phototoxicity mitigation of 1-piperazinyl phthalazines, a class of smoothened inhibitors.

Graphical abstract: A method for estimating the risk of drug-induced phototoxicity and its application to smoothened inhibitors

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Publication details

The article was received on 06 Jun 2011, accepted on 25 Jul 2011 and first published on 18 Aug 2011


Article type: Concise Article
DOI: 10.1039/C1MD00144B
Med. Chem. Commun., 2011,2, 973-976

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    A method for estimating the risk of drug-induced phototoxicity and its application to smoothened inhibitors

    S. Peukert, J. Nunez, F. He, M. Dai, N. Yusuff, A. DiPesa, K. Miller-Moslin, R. Karki, B. Lagu, C. Harwell, Y. Zhang, D. Bauer, J. F. Kelleher and W. Egan, Med. Chem. Commun., 2011, 2, 973
    DOI: 10.1039/C1MD00144B

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