Dr. Farha Arshi
Synthetic, Computational & AI-Driven Chemist
Accelerating advanced materials discovery through molecular design and artificial intelligence
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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
- 01Synthesise Ru(III) & half-sandwich Ru(II)–arene Schiff-base complexes
- 02Confirm structures by NMR, X-ray diffraction, FT-IR & UV-Vis
- 03Model electronic properties via DFT (GAUSSIAN)
- 04Predict binding via molecular docking (AutoDock / Discovery Studio)
- 05Establish SAR from combined computational & biological data
Doctoral Research Domains
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.
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.
AI-Assisted Materials Discovery Workflow
Computational Library Design
Generate virtual libraries of metal–ligand systems and functional nanomaterials using cheminformatics and Python-based computational workflows.
Quantum Chemical Modelling
Perform DFT calculations to obtain electronic descriptors including HOMO–LUMO energies, electrostatic potential surfaces, and global reactivity descriptors.
AI-Assisted Materials Screening
Apply machine learning models to predict structure–property relationships, rank candidates, and identify the most promising systems.
Experimental Validation
Synthesize and characterize the highest-ranked candidates to verify computational predictions using spectroscopic and structural techniques.
Structure–Property Analysis
Correlate computational descriptors with experimental performance to understand the relationship between electronic structure and material functionality.
Iterative Materials Discovery
Incorporate experimental results into computational models to continuously improve prediction accuracy and guide the next generation of functional materials.
Designing next-generation functional materials through chemistry, computation, and artificial intelligence.
Dr. Farha Arshi
Synthetic & Computational Chemist
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 · 26 citations · h-index 4
Open to Collaboration →