Identification of bioactive metabolites against adenosine A1 receptor using NMR-based metabolomics

Abstract

Marine sponges are relatively less explored for their chemical features but highly anticipated resource for bioactive compounds. In this paper we report the screening of marine sponges crude extracts for their potential to bind the adenosine A1 receptor. Many samples showed very promising activity and in order to identify the active components, a metabolomics-chemometrics approach is employed. Nuclear magnetic resonance spectroscopy is used for the metabolic profiling of the marine sponges and partial least squares (PLS) and orthogonal PLS (OPLS) algorithms are used to correlate the metabolomics with bioactivity data. Using several two dimensional-NMR techniques, the resonances responsible for the separation of high activity samples from the medium and low activity samples were identified as associated to metabolites like halisulfate 1, halisulfate 3-5, and suvanine (1-5), all belongs to sesterterpenes class. The reference compounds for these metabolites are also tested for the activity, which endorse the findings of the applied methodology.