Ruthenium-Based Therapeutics
Combining bench-top synthesis with quantum chemistry, molecular docking, and machine learning to design the next generation of metal-based anticancer and antimycobacterial agents.
A Two-Pronged Research Strategy
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 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.
View Publications →Synthesis & Characterisation
Multistep organometallic synthesis confirmed by ¹H/¹³C NMR, FT-IR, UV-Vis, single-crystal X-ray diffraction, and CHNS elemental analysis.
Computational Analysis
DFT geometry optimisation, HOMO–LUMO, MEP surface mapping (GAUSSIAN), and molecular docking studies (AutoDock, Discovery Studio) with ADME profiling.
Biological Evaluation
Anticancer, antimycobacterial, antioxidant, and DNA-binding assays conducted with partner laboratories; results integrated into SAR analyses.
Structure–Activity Relationships
Substituent effects, coordination geometry, and electronic parameters correlated with biological potency across 10+ complexes.
Core Research Areas
Ruthenium Chemistry
Designing Ru(III) and half-sandwich Ru(II)–arene complexes as next-generation anticancer and antimycobacterial agents with selectivity advantages over cisplatin.
Computational Drug Design
Applying DFT, HOMO–LUMO analysis, MEP mapping, and molecular docking to rationalise reactivity and predict binding affinities.
Structure–Activity Relationships
Correlating electronic structure, ligand substitution patterns, and molecular geometry with experimental biological activity to understand structure–activity relationships across a series of ruthenium complexes.
Biological Evaluation
Collaborating on anticancer, antimycobacterial, antioxidant, and DNA-binding studies and integrating the experimental findings with computational analyses to support mechanistic interpretation.
Piano-Stool Geometry
Half-sandwich [Ru(η⁶-p-cymene)(N,O-Schiff base)Cl]⁺ complexes adopt the distinctive piano-stool geometry: the η⁶-coordinated arene acts as the “seat”, while the bidentate Schiff base N,O donors and chloride ligand form the three “legs”.
This geometry is biologically significant — it exposes the chloride leaving group to aquation inside cells, while the arene ring controls lipophilicity and cellular uptake. Varying the Schiff-base substituents tunes HOMO–LUMO gaps, binding affinities, and ultimately anticancer potency.
Coordination number
6 (half-sandwich)
η⁶ arene
p-Cymene
Chelate ligand
N,O-Schiff base
Leaving group
Cl⁻ (aquation)
The η⁶ p-cymene arene ring (top) forms the “seat”; the Schiff-base N,O donors and chloride (bottom) form the “legs” — giving the characteristic piano-stool geometry. Based on compounds reported in ChemistrySelect (2025). Drag to rotate · scroll to zoom.
AI-Driven Discovery Methods
Python toolkit (RDKit · DeepChem), AI-driven virtual screening pipeline, and multi-agent automation for computational drug design — explored on a dedicated page.
Doctoral Research Workflow
Molecular Design
Design Ru(III) and half-sandwich Ru(II)–arene Schiff-base complexes based on coordination chemistry principles and literature-guided ligand selection.
Synthesis
Multistep organometallic synthesis of Ru(III) and half-sandwich Ru(II)–arene Schiff-base complexes.
Characterisation
¹H/¹³C NMR · FT-IR · UV-Vis · Single-crystal X-ray (where applicable) · CHNS elemental analysis.
Computational Analysis
DFT geometry optimisation, HOMO–LUMO, MEP maps, and molecular docking in GAUSSIAN / AutoDock.
Biological Evaluation
Anticancer, antimycobacterial, antioxidant assays; DNA binding kinetics via fluorescence.
Structure–Activity Interpretation
SAR analysis correlates substituent effects with potency to guide the next synthetic cycle.
Key Publications
New Ru(III) 2,6-Bis(2-Benzimidazolyl)Pyridine Complexes Bearing p-Sub-Benzyl Thiosemicarbazones Schiff Base: Synthesis, Characterization, DNA Binding and Anti-cancer Activity
Ru(III) complexes with 2,6-bis(2-benzimidazolyl)pyridine and p-substituted benzyl thiosemicarbazone Schiff bases; DNA binding, anticancer activity, and full DFT characterisation.
Read paper ↗Design, Synthesis, and Biological Insights of Half-Sandwich Ruthenium–Arene Schiff Base Complexes: Molecular Docking and DFT
Half-sandwich η⁶-arene Ru(II) complexes with Schiff-base ligands; full structure-based computational analysis and anticancer/antimycobacterial biological evaluation.
Read paper ↗Design, Synthesis, Theoretical, Spectroscopic and Molecular Docking Studies of Ruthenium and Zinc Complexes and their Antimycobacterial Study
Ruthenium and zinc Schiff-base complexes with complete DFT, spectroscopic characterisation, molecular docking, and antimycobacterial evaluation.
Read paper ↗