Mechanistic role of plant-based bitter principles and bitterness prediction for natural product studies I: Database and methods

Abstract

Abstract This chapter discusses the rationale behind the bitter sensation elicited by chemical compounds, focusing on natural products. Emphasis has been placed on a brief presentation of BitterDB (the database of bitter compounds), along with available methods for the prediction of bitterness in compounds. The fundamental basis for explaining bitterness has been provided, based on the structural features of human bitter taste receptors and have been used to shed light on the mechanistic role of a few out of the 25 known human taste receptors to provide the foundation for understanding how bitter compounds interact with their receptors. Some case studies of ligand-based prediction models based on 2D fingerprints and 3D pharmacophores, along with machine learning methods have been provided. The chapter closes with an attempt to establish the relationship between bitterness and toxicity.