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Issue 10, 2011

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

Supplementary files

Article information


Submitted
06 Jun 2011
Accepted
25 Jul 2011
First published
18 Aug 2011

Med. Chem. Commun., 2011,2, 973-976
Article type
Concise Article

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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