Issue 10, 2011
From the journal:

MedChemComm

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

Stefan Peukert,*a   Jill Nunez,a   Feng He,ac   Miao Dai,ac   Naeem Yusuff,a   Alan DiPesa,a   Karen Miller-Moslin,a   Rajesh Karki,a   Bharat Lagu,a   Chris Harwell,a   Yalin Zhang,a   Daniel Bauer,b   Joseph F. Kellehera  and  William Egan‡a  

* Corresponding authors

a Novartis Institutes for BioMedical Research, 250 Massachusetts Avenue, Cambridge, MA, USA
E-mail: stefan.peukert@novartis.com
Fax: (+1) 617 871 4081
Tel: (+1) 617 871 3644

b Novartis Institutes for BioMedical Research, Preclinical Safety, Basel, Switzerland

c China Novartis Institutes for BioMedical Research, No. 8 Building, Lane 989 Halei Road, Zhangjiang Hi-Tech Park, China

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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Article information

DOI
https://doi.org/10.1039/C1MD00144B
Article type
Concise Article
Submitted
06 Jun 2011
Accepted
25 Jul 2011
First published
18 Aug 2011

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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