High-Throughput Active Compound Discovery using Correlations between Activity and Mass Profiles

Abstract

The active components in a plant extract can be represented as mass profiles. We introduce here a new, multi-compounddiscovery method known as Scaling of Correlations between Activity and Mass Profiles (SCAMP). In this method, a correlationcoefficient is used to quantify similarities between the extract activity and mass profiles. The method was evaluated byfirst measuring the anti-oxidation activity of eleven fractions of an Astragali Radix extract using DPPH assays. Next, 15 T Fouriertransformion cyclotron resonance (FT-ICR) MS was employed to generate mass profiles of the eleven fractions. A comparison ofcorrelation coefficients indicated two compounds at m/z 285.076 and 286.076 that were strong antioxidants. Principal componentanalyses of these profiles yielded the same result. FT-ICR MS, which offers a mass resolving power of 500,000, was used todiscern isotopic fine structures and indicated that the molecular formula corresponding to the peak at m/z 285.076 was C16H13O5. SCAMP in combination with high-resolution MS can be applied to any type of mixture to study pharmacological activity and is apowerful tool for active compound discovery in plant extract studies.