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Structure-based screening for discovery of sweet compounds.

Yaron Ben Shoshan-Galeczki¹, Masha Y Niv¹

¹The Institute of Biochemistry, Food and Nutrition, The Robert H Smith Faculty of Agriculture, Food and Environment, The Hebrew University, 76100 Rehovot, Israel; The Fritz Haber Center for Molecular Dynamics, The Hebrew University, Jerusalem 91904, Israel.

|February 5, 2020

Summary

Scientists developed computational models to discover new sweeteners. These models accurately identified known sweet compounds, paving the way for finding novel sweeteners to address modern dietary challenges.

Keywords:

Docking Drug discovery GPCR Modeling Sweet taste receptor Sweeteners T1R2 Tas1R2

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Area of Science:

Biochemistry
Computational Chemistry
Food Science

Background:

Sweet taste attraction is innate, signaling calorie-rich foods.
Modern diets high in sweeteners pose health challenges.
The sweet taste receptor (T1R2/T1R3) structure is not experimentally determined.

Purpose of the Study:

To develop and validate computational models for identifying novel sweet molecules.
To utilize virtual screening for discovering new sweeteners.

Main Methods:

Construction of homology models for the T1R2 subunit's sugar-binding site.
Validation of docking and scoring schemes using known sweet compounds.
Virtual screening of candidate molecules against validated models.

Main Results:

Validated models successfully ranked known sweeteners higher than random molecules.
Virtual screening identified recently patented sweeteners.
Novel sweet molecule predictions were generated.

Conclusions:

Computational modeling and virtual screening are effective strategies for discovering novel sweeteners.
This approach can aid in developing healthier sweetener alternatives for modern diets.