Computational screening platform to identify telomerase-activating nutritional compounds

Overview

This solution provides a systematic, resource-efficient approach to discovering nutritional compounds that activate telomerase, an enzyme involved in cellular longevity and telomere maintenance. By combining computational molecular docking with experimental validation, the platform can rapidly screen thousands of nutritional ingredients and rank them based on their potential to modulate telomerase activity. The approach leverages a recently published 2021 structure of human telomerase to enable rational screening of molecules with known structures from food and nutrition databases.

Technical specifications

Key features:

• High-throughput computational screening using molecular docking against the published 2021 human telomerase 3D structure from the Protein Data Bank
• Cheminformatics database of several thousand nutritional ingredients with known molecular structures sourced from publications and databases
• Structural bioinformatics integration combining telomerase structure, mechanism, and binding site analysis
• Ranking algorithm to shortlist the top 50 telomerase binders from approximately 3,000 candidate molecules
• Recombinant telomerase expression system using HEK293 cells doubly transfected with human TERT and TR plasmids
• TRAP assay (Telomeric Repeat Amplification Protocol) for experimental validation and ranking of telomerase activity modulation
• Two-phase validation pipeline progressing from computational shortlisting to experimental confirmation of top 10 activators

The methodology applies established drug discovery techniques adapted for nutraceutical applications, aiming to reduce reliance on traditional trial-and-error screening.

Technology readiness level

The platform is at an early-to-mid development stage. The molecular docking methodology for identifying binders is well-established in drug discovery and is being adapted for nutritional ingredient screening. The proposed validation plan spans approximately 18 months across two milestones:

Milestone 1 (0-6 months): Computational shortlisting of 50 telomerase binders from 3,000 molecules, plus establishment of recombinant human telomerase expression in HEK293 cells.

Milestone 2 (5-18 months): Experimental testing of shortlisted molecules using the TRAP assay to identify and rank the top 10 telomerase activators.

The project requires partners with high-end computational facilities for the docking work. The experimental validation phase relies on molecular biology and enzyme assay expertise. This represents an opportunity for collaboration with nutraceutical companies, supplement manufacturers, or functional food developers seeking scientifically validated anti-aging or cellular health ingredients.