Ruthenium-Based Therapeutics

A Two-Pronged Approach

My PhD research centres on ruthenium(III) and half-sandwich Ru-arene complexes bearing Schiff-base ligands. Unlike cisplatin — the gold-standard metal-based anticancer drug — ruthenium compounds can switch between oxidation states inside the cell, potentially offering improved selectivity and lower toxicity.

For every compound I synthesise, I run a parallel computational study: DFT calculations reveal the electronic structure, HOMO-LUMO gaps predict reactivity, MEP maps show where the molecule "wants" to bind, and molecular docking places it inside a target protein to estimate affinity. Lab results then confirm — or challenge — what the computer predicted.

This dialogue between computation and experiment is the engine of my research.