Dr. Farha Arshi
Synthetic & Computational Chemist
Advancing Metal-Based Anticancer Therapeutics Through Molecular Design
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Ru Complexes
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Years Research
From Bench to Bits — A Two-Pronged Approach
Imagine designing a molecular key that fits a cancer-related protein target, then using computational chemistry to understand why it behaves the way it does.
During my PhD, I synthesised ten novel ruthenium complexes and investigated their electronic structure, reactivity, and protein-binding behaviour using Density Functional Theory (DFT) and molecular docking. By integrating experimental synthesis with computational analysis, I correlated structural features with chemical and biological properties, providing mechanistic insights that guided the interpretation of experimental results.
Read the full research story →Research Approach
- ⚗️Synthesise Ru(III) & half-sandwich Ru(II)–arene Schiff-base complexes
- 🔬Confirm structures by NMR, X-ray diffraction (where applicable), FT-IR & UV-Vis
- 💻Model electronic properties via DFT (GAUSSIAN)
- 🎯Predict binding via molecular docking (AutoDock / Discovery Studio)
- 📊Establish SAR from combined computational & biological data
Research Domains
Ruthenium Metallodrugs
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.
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.
Featured 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
Chemistry – An Asian Journal
Design, Synthesis, and Biological Insights of Half-Sandwich Ruthenium–Arene Schiff Base Complexes: Molecular Docking and DFT
ChemistrySelect
Design, Synthesis, Theoretical, Spectroscopic and Molecular Docking Studies of Ruthenium and Zinc Complexes and their Antimycobacterial Study
Asian Journal of Chemistry
5 peer-reviewed papers · 1 preprint · 25 citations · h-index 4
Open to Collaboration →