Dr Orde Munro

Profile

I graduated with my Ph.D. in bioinorganic chemistry (heme-peptide model systems for heme proteins) at the University of the Witwatersrand (WITS) in Johannesburg (1996) before spending 18 months as a post-doc fellow at the University of Notre Dame (Indiana, USA). I started my independent academic career in 1997 at the University of Natal (South Africa) working on metalloporphyrins and other functional coordination compounds before moving back to WITS University in August 2015 to take up a 7-year term as the DST/NRF Chair in Bioinorganic Chemistry. In 2023, I joined the University of Leeds to further my interests in teaching and using computational chemistry for multidisciplinary research where I am part of the Functional Materials and Molecular Assemblies (FMMA) research cluster. I was the recipient of a Fulbright Scholarship which I held at the University of Central Florida (USA) in 2011/2012.

Responsibilities

• Teaching and Research
• CHEM2331 Module Manager
• CHEM3132 Module Manager

Research interests

My research lies at the interface of inorganic, bioinorganic, and medicinal chemistry, with emphasis on understanding how molecular structure governs function and mechanism. We study metal complexes, metallodrugs, porphyrins, macrocycles, and photoresponsive molecules using DFT simulations, spectroscopy, and X-ray crystallography (Figure 1).

Figure 1. Core research areas & approaches.

A major theme is the integration of computation with experiment to solve challenging structural and mechanistic problems. For instance, recent work in collaboration with researchers the Astbury Centre for Structural and Molecular Biology used high-throughput DFT calculations and NMR spectroscopy to determine the stereochemistry of the newly discovered cyclic peptide antibiotic Biffamycin A: https://onlinelibrary.wiley.com/doi/full/10.1002/anie.202511349 (Figure 2c).

Figure 2. (a) Cytotoxic bis(pyrrolide-imine) macrocyclic complexes of gold(III). (b) Cytotoxic isoquinoline-amide chelates of gold(III). (c) Elucidation of the structure of Biffamycin A using DFT simulations in combination with experimental NMR data.

Metallodrugs and Metal Complexes

We develop and investigate metal-based therapeutics for cancer and infectious disease, particularly complexes of Au(III), Pt(II), Pd(II), and related metals. Our compounds are designed using modern computational methods to target biologically important molecules, including DNA-processing enzymes and bacterial topoisomerases (Figure 2a and 2b).

A defining feature of our work is the detailed investigation of mechanisms of action, combining synthesis, spectroscopy, computation, and biological or biochemical assays to understand how compounds function at the molecular level.

Key links:

• Gold(III) Macrocycles: Nucleotide-Specific Unconventional Catalytic Inhibitors of Human Topoisomerase I | Journal of the American Chemical Society
• Gold(III) Complexes of Pyridyl- and Isoquinolylamido Ligands: Structural, Spectroscopic, and Biological Studies of a New Class of Dual Topoisomerase I and II Inhibitors | Inorganic Chemistry

Metallodrug Transport in Biological Systems

Recent studies have shown that human serum albumin (HSA) can bind and transport certain metal chelates as fully intact complexes, demonstrating that appropriately designed metallodrugs can remain stable under physiological conditions (Figure 3).

Figure 3. DFT simulations and spectroscopy together reveal that human serum albumin can bind and transport fully intact metal chelates.

Key links:

• Metallodrug transport by HSA: https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/ceur.202300012
• Video abstract: https://bcove.video/3Xkmtdm
• Journal front cover: https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/ceur.202300056
• One of several follow-on studies: https://pubs.rsc.org/en/content/articlehtml/2023/dt/d3dt02039h

Structure, Bonding and Mechanism

We undertake fundamental studies of coordination compounds using electronic structure theory, primarily DFT, to understand bonding, spectroscopy, magnetism, reactivity, and catalytic mechanisms. Computation is closely integrated with experiment, providing molecular-level insight that helps explain and predict chemical behaviour (e.g., Figure 4).

Figure 4. DFT simulations enabling elucidation of a radical coupling mechanism.

Key link:

• Cobalt Porphyrin–Thiazyl Radical Coordination Polymers: Toward Metal–Organic Electronics | Journal of the American Chemical Society

Computational Materials Chemistry

We are applying DFT and MD simulations to understand how functional metal complexes operate at the molecular level and how they interact with materials for applications in catalysis, molecular electronics, and advanced materials science. This work focuses on elucidating structure-property relationships at the atomic level, including adsorption processes, charge-transfer phenomena, electronic structure, and reaction mechanisms at material interfaces. These studies combine computational chemistry with experimental characterisation and are conducted in collaboration with researchers associated with the Bragg Centre for Materials Research at the University of Leeds. Through these interdisciplinary collaborations, we seek to develop fundamental insight that can guide the design of next-generation materials.

Key link:

• A Survey of the Angular Distortion Landscape in the Coordination Geometries of High-Spin Iron(II) 2,6-Bis(pyrazolyl)pyridine Complexes | Inorganic Chemistry

Qualifications

• PhD, Physical Bioinorganic Chemistry, WITS University, 1996
• BSc Honours, WITS University, 1990

Professional memberships

• Royal Society of Chemistry

Student education

I am involved in the design, optimization, and teaching of modules such as computational chemistry, quantum mechanics and bonding, metals in medicine, and classical and quantum pharmacology. I also teach in physical chemistry labs (Level 2) and general chemistry tutorials (Level 1).

Current postgraduate researchers

• Gavyn Chesher