Machine intelligence decrypts β-lapachone as an allosteric 5-lipoxygenase inhibitor
Chemical Science2018Vol. 9(34), pp. 6899–6903
Citations Over TimeTop 10% of 2018 papers
Tiago Rodrigues, Markus Werner, Jakob Roth, Eduardo H. G. da Cruz, Marta C. Marques, Padma Akkapeddi, Susana A. L. Lobo, Andreas Koeberle, Francisco Corzana, Eufrânio N. da Silva Júnior, Oliver Werz, Gonçalo J. L. Bernardes
Abstract
Using machine learning, targets were identified for β-lapachone. Resorting to biochemical assays, β-lapachone was validated as a potent, ligand efficient, allosteric and reversible modulator of 5-lipoxygenase (5-LO). Moreover, we provide a rationale for 5-LO modulation and show that inhibition of 5-LO is relevant for the anticancer activity of β-lapachone. This work demonstrates the power of machine intelligence to deconvolute complex phenotypes, as an alternative and/or complement to chemoproteomics and as a viable general approach for systems pharmacology studies.
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