Dr Philippe Wilson

Job: Senior Lecturer VC2020 in Biological Chemistry and Cheminformatics

Faculty: Health and Life Sciences

School/department: Leicester School of Pharmacy

Research group(s): Chemistry for Health

Address: De Montfort University, The Gateway, Leicester, LE1 9BH

T: +44 116257 7631

E: philippe.wilson@dmu.ac.uk

W: www.philippewilson.co.uk

 

Personal profile

Philippe is a Lecturer in Biological Chemistry and Cheminformatics in the Leicester School of Pharmacy at De Montfort University. Achieving First Class Honours in an Undergraduate Masters of Chemistry at the University of Bath, he progressed to complete a Ph.D under the supervision of Professor Ian H. Williams within the Computational Chemistry Section at Bath.

His work focussing on isotope effect calculations and the link between models and supramolecular systems, Philippe moved to DMU to further develop the theory and basis of contemporary isotope effect calculations. Working with groups across the UK and Europe, the Computational Biochemistry section at DMU is swiftly progressing, with work ranging from in depth electronic structure theory, through to biomineralisation and nucleation processes. Research in the Wilson lab considers the transition of miniturised technologies into the rapid and reliable early detection of metabolic conditions, grouping expertise from disciplines including engineering, translational medicine, and chemical analysis.

Philippe is a Fellow of the Higher Education Academy, Member of the Royal Society of Chemistry, and regularly attends conferences across the UK and EU to present novel and innovative research. In 2017, Philippe was elected by Council vote to serve as a Member of the Royal Society of Biology. Additionally, he has been elected as a Fellow of the Linnean Society of London; the world's oldest extant biological institution.

In 2018 Philippe was named as one of the top 30 Scientists under 30 in Europe by the prestigious Forbes Magazine. He is Chair of the Royal Society of Biology East Midlands Branch, and member of the FAnGR committee at Defra.

Research group affiliations

  • Biomedical and Environmental Health
  • Medicinal Chemistry
  • Bioanalytical Chemistry
  • Pharmacology
  • Chemistry for Health

Publications and outputs 

  • Molecular Composition of and Potential Health Benefits Offered by Natural East African Virgin Sunflower Oil Products: A 400 MHz 1H NMR Analysis Study
    Molecular Composition of and Potential Health Benefits Offered by Natural East African Virgin Sunflower Oil Products: A 400 MHz 1H NMR Analysis Study Percival, B.; Savel, Etienne; Ampem, G.; Gibson, M.; Edgar, Mark; Jafari, F.; Frederick, Kianna; Woodason, Katy; Wilson, Philippe B.; Grootveld, M. Objectives: Sunflower oil (SFO) is regularly employed for cosmetic, emollient and food frying purposes, the latter representing its foremost use globally. Therefore, full investigations of the molecular composition and quality of sunflower oil products are a major requirement. In this study, high-field 1H NMR analysis was employed to explore the molecular composition and authenticities of East African virgin (EAV) SFO products, particularly their acylglycerol fatty acid contents, together with those of selected minor constituents. Results acquired were statistically compared to those acquired on commercially-available, EU-approved refined SFO products via NMR-linked multivariate chemometrics strategies. Methodology: High-field 1H NMR spectra of EAV and refined SFOs (n = 55 and 4 respectively) were acquired at an operating frequency of 400 MHz. Their triacylglycerol fatty acid, triacylglycerol hydrolysis product, and sterol and stanol contents were determined via intelligent frequency bucketing and electronic integration of selected resonances. Univariate analysis-of-variance, and multivariate ROC curve evaluations were conducted to determine the magnitude and statistical significance of analyte concentration differences between these two sample classifications. Further multivariate NMR-linked chemometrics analyses such as principal component, random forest and support vector machine classification analyses were also utilised for this purpose. Key Results: Multicomponent 1H NMR analysis demonstrated that EAV SFOs had significantly higher and lower contents of monounsaturated fatty acids (MUFAs) and polyunsaturated fatty acids (PUFAs), respectively, than those of refined SFOs. Furthermore, significantly higher concentrations of ‘health-friendly’, cholesterol-blocking sterols and stanols were also found in these virgin products. Major Conclusions: 1H NMR analysis provides much valuable molecular information regarding the composition and virginal status of SFOs. The high [MUFA]:[PUFA] content ratio of unrefined EAV SFO products renders them more suitable and safer for commercial or domestic deep-frying episodes than refined SFOs (MUFAs are much more resistant to thermally-induced peroxidation than PUFAs). These products also potentially offer valuable health benefits in view of their high natural sterol and stanol contents. open access article
  • Progress in Low Field Benchtop NMR Spectroscopy in Chemical and Biochemical Analysis
    Progress in Low Field Benchtop NMR Spectroscopy in Chemical and Biochemical Analysis Grootveld, M.; Percival, B.C.; Osman, Y.; Edgar, Mark; Molinari, M.; Mather, M.L.; Casanova, F.; Wilson, Philippe B. The employment of spectroscopically-resolved NMR techniques as analytical probes have previously been both prohibitively expensive and logistically challenging in view of the large sizes of high-field facilities. However, with recent advances in the miniaturisation of magnetic resonance technology, low-field, cryogen-free “benchtop” NMR instruments are seeing wider use. Indeed, these miniaturised spectrometers are utilised in areas ranging from food and agricultural analyses, through to human biofluid assays and disease monitoring. Therefore, it is both intrinsically timely and important to highlight current applications of this analytical strategy, and also provide an outlook for the future, where this approach may be applied to a wider range of analytical problems, both qualitatively and quantitatively. The file attached to this record is the author's final peer reviewed version. The Publisher's final version can be found by following the DOI link.
  • Low-Field, Benchtop NMR Spectroscopy as a Potential Tool for Point-of-Care Diagnostics of Metabolic Conditions: Validation, Protocols and Computational Models
    Low-Field, Benchtop NMR Spectroscopy as a Potential Tool for Point-of-Care Diagnostics of Metabolic Conditions: Validation, Protocols and Computational Models Percival, B.C.; Grootveld, M.; Gibson, M.; Osman, Y.; Molinari, M.; Jafari, F.; Sahota, T. S.; Martin, M.; Casanova, F.; Mather, M.L.; Edgar, M.; Masania, J.; Wilson, Philippe B. Novel sensing technologies for liquid biopsies offer promising prospects for the early detection of metabolic conditions through omics techniques. Indeed, high-field nuclear magnetic resonance (NMR) facilities are routinely used for metabolomics investigations on a range of biofluids in order to rapidly recognise unusual metabolic patterns in patients suffering from a range of diseases. However, these techniques are restricted by the prohibitively large size and cost of such facilities, suggesting a possible role for smaller, low-field NMR instruments in biofluid analysis. Herein we describe selected biomolecule validation on a low-field benchtop NMR spectrometer (60 MHz), and present an associated protocol for the analysis of biofluids on compact NMR instruments. We successfully detect common markers of diabetic control at low-to-medium concentrations through optimised experiments, including α-glucose (≤2.8 mmol/L) and acetone (25 µmol/L), and additionally in readily accessible biofluids, particularly human urine. We present a combined protocol for the analysis of these biofluids with low-field NMR spectrometers for metabolomics applications, and offer a perspective on the future of this technique appealing to ‘point-of-care’ applications. open access article
  • Three-Dimensional Quantitative Structure-Activity Relationships of Essential Oils as Antimicrobial Agents
    Three-Dimensional Quantitative Structure-Activity Relationships of Essential Oils as Antimicrobial Agents Owen, Lucy; Laird, Katie; Wilson, Philippe B.
  • Computational modelling of a caged methyl cation: structure, energetics and vibrational analysis
    Computational modelling of a caged methyl cation: structure, energetics and vibrational analysis Wilson, Philippe B.; Williams, Ian H. DFT calculations for CH3+ within a constrained cage of water molecules permit the controlled manipulation of distances rax and req to “axial” and “equatorial” waters. Equatorial CH···O interactions catalyze methyl transfer (MT) between axial waters. Variation in rax has a greater effect on CH bond lengths and stretching force constants in the symmetric SN2-like transition structures than variation in req. In-plane bending frequencies are insensitive to these variations in cage dimensions, but axial interactions loosen the out-of-plane bending mode (OP) whereas equatorial interactions stiffen it. Frequencies for rotational and translational motions of CH3+ within the cage are influenced by rax and req. In particular, translation of CH3+ in the axial direction is always coupled to cage motion. With longer rax, CH3+ translation is coupled with asymmetric CO bond stretching, but with shorter rax, it is also coupled with OP (equivalent to the umbrella mode of trigonal bipyramidal O···CH3+···O); the magnitude of the imaginary MT frequency increases steeply as rax diminishes. This coupling between CH3+ and its cage is removed by eliminating the rows and columns associated with cage atoms from the full Hessian to obtain a reduced Hessian for CH3+ alone. Within a certain range of cage dimensions, the reduced Hessian yields a real frequency for MT. The importance of using a Hessian large enough to describe the reaction coordinate mode correctly is emphasized for modeling chemical reactions and particularly for kinetic isotope effects in enzymic MT. The file attached to this record is the author's final peer reviewed version. The Publisher's final version can be found by following the DOI link
  • Q6: A comprehensive toolkit for empirical valence bond and related free energy calculations
    Q6: A comprehensive toolkit for empirical valence bond and related free energy calculations Bauer, Paul; Barrozo, Alexandre; Purg, Miha; Amrein, Beat Anton; Esguerra, Mauricio; Wilson, Philippe B.; Major, Dan Thomas; Aqvist, Johan; Kamerlin, Shina Caroline Lynn Atomistic simulations have become one of the main approaches to study the chemistry and dynamics of biomolecular systems in solution. Chemical modelling is a powerful way to understand biochemistry, with a number of different programs available to perform specialized calculations. We present here Q6, a new version of the Q software package, which is a generalized package for empirical valence bond, linear interaction energy, and other free energy calculations. In addition to general technical improvements, Q6 extends the reach of the EVB implementation to fast approximations of quantum effects, extended solvent descriptions and quick estimation of the contributions of individual residues to changes in the activation free energy of reactions. Open access article
  • Structure-activity modelling of essential oils, their components, and key molecular parameters and descriptors
    Structure-activity modelling of essential oils, their components, and key molecular parameters and descriptors Laird, Katie; Owen, Lucy; Wilson, Philippe B. Many essential oil components are known to possess broad spectrum antimicrobial activity, including against antibiotic resistant bacteria. These compounds may be a useful source of new and novel antimicrobials. However, there is limited research on the structure-activity relationship (SAR) of essential oil compounds, which is important for target identification and lead optimization. This study aimed to elucidate SARs of essential oil components from experimental and literature sources. Minimum Inhibitory Concentrations (MICs) of essential oil components were determined against Escherichia coli and Staphylococcus aureus using a microdilution method and then compared to those in published in literature. Of 12 essential oil components tested, carvacrol and cuminaldehyde were most potent with MICs of 1.98 and 2.10 mM, respectively. The activity of 21 compounds obtained from the literature, MICs ranged from 0.004 mM for limonene to 36.18 mM for α-terpineol. A 3D qualitative SAR model was generated from MICs using FORGE software by consideration of electrostatic and steric parameters. An r2 value of 0.807 for training and cross-validation sets was achieved with the model developed. Ligand efficiency was found to correlate well to the observed activity (r2 = 0.792), while strongly negative electrostatic regions were present in potent molecules. These descriptors may be useful for target identification of essential oils or their major components in antimicrobial/drug development. The file attached to this record is the author's final peer reviewed version. The Publisher's final version can be found by following the DOI link.
  • Teaching Analytical Chemistry to Pharmacy Students: A Combined, Iterative Approach
    Teaching Analytical Chemistry to Pharmacy Students: A Combined, Iterative Approach Masania, J.; Grootveld, M.; Wilson, Philippe B. Analytical chemistry has often been a difficult subject to teach in a classroom or lecture-based context. Numerous strategies for overcoming the inherently practical-based difficulties have been suggested, each with differing pedagogical theories. Here, we present a combined approach to tackling the problem of teaching analytical chemistry, with particular emphasis on inherently practice-based cohorts such as pharmacists. A composite visual, interactive, didactic, and practical approach is presented, in which students are able to fully engage with the teaching/training materials within numerous contexts. From unit evaluations, student–staff liaison committee feedback, and an analysis of marks issued from virtual learning environment quizzes, the enthusiasm of the students for such an approach is found to correlate with their understanding of the topic. The broad outline of the course is included as an example. The file attached to this record is the author's final peer reviewed version. The Publisher's final version can be found by following the DOI link.
  • A computational study of the influence of methyl substituents on competitive ring closure to α- and β-lactones
    A computational study of the influence of methyl substituents on competitive ring closure to α- and β-lactones Wilson, Philippe B.; Williams, Ian H. Ring-closure of substituted 2-chlorosuccinates to α- or β-lactones has been studied by means of MP2/6-311+G(d,p)//MP2/6-31+G(d) calculations in water treated as a polarised continuum (PCM) and in vacuum. Optimised geometries have been obtained for 2-chlorosuccinate and its 2-methyl, 3,3-dimethyl, and 2,3,3-trimethyl derivatives, along with the transition structures and products for intramolecular nucleophilic displacement leading to the 3- or 4-membered rings. Relative enthalpies and Gibbs free energies of activation and reaction are presented, along with key geometrical parameters, and changes in electrostatic-potential-derived atomic charges. The difference in free-energy barriers for α- and β-lactone formation from the 2-methyl substrate at 298 K is less than 1 kJ mol−1. Primary 14C kinetic isotope effects calculated for substitution at C2 are significantly smaller for α-lactone formation than for β, suggesting a possible way to distinguish between the competing pathways of reaction. The B3LYP method without dispersion corrections predicts the wrong relative stability order for methyl-substituted succinate dianions in PCM water. Open Access article
  • Determination of Heavy Metals Present in the Hypoglycemic Karela Powder: An Analytical Assay
    Determination of Heavy Metals Present in the Hypoglycemic Karela Powder: An Analytical Assay Ruparelia, K. C.; Wilson, Philippe B.; Sousa, M. C.; Juma, Nazmin; Desai, Unmesh; Grootveld, M.; Arroo, R. R. J.; Zeka, K. Diabetes is a common health condition associated with heightened glucose content in the blood due to impaired insulin production/function. Considering current societal trends, the number of patients with this condition is growing fast. To help this subset of the population, researchers are investigating natural products exhibiting hypoglycaemic effects. It is well known that one third of patients with diabetes mellitus use some form of complementary or alternative medicine. One plant that has received some attention for its anti-diabetic properties is bitter melon, or Momordica charantia, commonly referred to as bitter gourd, karela and balsam pear. Open Access journal

To see a full list of Philippe's publications and outputs please click here.

Key research outputs

  • P. B. Wilson, P. J. Weaver, I. R. Greig and I. H. Williams, Journal of Physical Chemistry B, 2015, 119, 802-809
  • P. B. Wilson and I. H. Williams, Molecular Physics, 2015, 113, 1704-1711
  • P. B. Wilson and I. H. Williams, Angew. Chemie Int. Ed., 2016, 55, 3192-3195
  • J. Leitch, P. B. Wilson, C. L. McMullin, M. F. Mahon, Y. Bhonoah, I. H. Williams and C. G. Frost, ACS Catalysis , 2016, 6, pp 5520-5529
  • I. H. Williams and P. B. Wilson, SoftwareX, 2017, 6, 1-6 DOI: 10.1016/j.softx.2016.11.001

Research interests/expertise

Biological Chemistry and Cheminformatics

  • Medical Technologies
  • Translational Medicine
  • Miniaturisation for Early Detection of Disease
  • Isotope Effects in Chemistry and Biology
  • Computational Inorganic Catalysis
  • Electronic structure method development
  • Biomineralisation
  • Computational prediction of experimental spectra

Areas of teaching

  • Physical Chemistry
  • Organic Chemistry
  • Theoretical Chemistry
  • Analytical Chemistry

Qualifications

  • Ph.D, Theoretical Chemistry, University of Bath (2017)
  • MChem(Hons) First Class, University of Bath (2014)
  • Fellow of the Higher Education Academy

Courses taught

  • PHAR 2604 – Contemporary Analytical Chemistry
  • PHAR 3604 - Advanced Analytical Chemistry
  • MSc Pharmaceutical Biotechnologies - Bioinformatics II

Honours and awards


  • YMF Prize Lecture 2015
  • UBCD Seasonal Teaching Award
  • Vice-Chancellor's Distinguished Teaching Award Nominee 2017
  • Fellow of the Linnean Society of London
  • Forbes Magazine 30 under 30 in Science & Healthcare, Europe

Membership of external committees

  • Trustee of the PCGB
  • Early Career Representative for the Royal Society of Chemistry
  • Linnaean Society of London Seminar Organising Committee
  • Chair, Royal Society of Biology EMB Committee
  • DEFRA FAnGR Committee

Membership of professional associations and societies

  • Member of the Royal Society of Chemistry
  • Member of the Royal Society of Biology
  • Member of the American Chemical Society
  • Member of the Molecular Graphics and Modelling Society
  • Fellow of the Linnean Society of London

Professional licences and certificates

Certificate in Research Supervision

Projects

Miniaturisation of Biomedical Technologies and Improved Tests for Early Detection of Diseases

We have recently been working together with our collaborators in the Grootveld group, NHS Clinical Entrepreneur Scheme and Low Field NMR manufacturer, Magritek, for the early detection of metabolic conditions through Low field NMR. This has led to significant publicity in the press:

Pioneering technology for the detection of diseases arrives at DMU

Innovative technology could predict diabetes 10 years before diagnosis

Dutch News Story

EU Medical Group News Story

Conference attendance

  • Euroscience Open Forum. Toulouse. July 2018
  • Royal College of Physicians Annual Conference: Innovation in Medicine. London. June 2018.
  • UK QSAR Group Meeting, University of Cardiff. April 2018.
  • CP2K UK User Meeting, University of Lincoln. January 2018
  • Young Modeller's Forum 2017, Royal Naval College, Greenwich. December 2017.
  • P. B. Wilson, Proceedings of the 2017 Computational Molecular Science Conference, Warwick, UK, 2017. Isotope Effects in Chemistry and Biology
  • I. H. Williams and P. B. Wilson, Proceedings of the 23rd IUPAC Conference on Physical Organic Chemistry, Sydney, Australia, 2016. Isotope Effect Calculations in the Supramolecular Age
  • P. B. Wilson and I. H. Williams, Proceedings of the Royal Society of Chemistry Theoretical Chemistry Group Conference 2016, University of Nottingham, Nottingham, 2016. Isotope Effect Calculations in the Supramolecular Age
  • P. B. Wilson and I. H. Williams, Proceedings of the 2015 Young Modellers' Forum, Royal Naval College, Greenwich, London 2015. The Secret Life of the Methyl Cation
  • P. B. Wilson and I. H. Williams, Abstracts of the 2014/15 NSCCS User Meeting, Imperial College London, 2015. The effect of implicit solvation and anharmonic corrections on vibrational frequencies in Gaussian 09
  • P. B. Wilson, I.Greig, P. Weaver, M. Sato, M. Roca, V. Moliner, I. Tunon and I. H. Williams, Abstracts of the 22nd IUPAC International Conference on Physical Organic Chemistry, Ottawa, 2014. Solvent effects on isotope effects: computational modelling of methyl transfer in solution and in enzyme
  • P. B. Wilson and I. H. Williams, Abstracts of the 3rd High Performance Computing Symposium, Bath, 2014.Solvent effects on isotope effects: the methyl group as a model system

 

Current research students

  • Rupika Gulati, 2018 - 2021, project: "Uncovering the Secrets of the Eggshell: Answering the Age-Old Question"
  • Miles Gibson, (with M. Grootveld), 2018 - 2021
  • Yasan Osman, 2018-2021
  • Angela Allen, (with M. Grootveld), 2017 - 2020
  • Anwesha Das, (2018-2021)
  • Thomas Bateman-Price (lead supervisor: Prof Mel Mather, University of Nottingham), 2018-2021)

Externally funded research grants information

  • Cancer Research UK - EPSRC - STFC Early Detection Committee Award: "Quantum Leapers: Optically detected magnetic resonance for the early detection of breast cancer" - £100k
  • ARCHER Instant Access Project: Quantum Chemical Aspects of Reaction Dynamics: 1500 kAu
  • SITA Funded "Multicomponent High-Resolution NMR Evaluations of African Virgin/Extra Virgin Sunflower Oils": with M.Grootveld - £53,100
  • ITC UN "High-Resolution 1H and 13C NMR Investigations of the Molecular Nature and Authenticities of African Virgin Sunflower Oil Products": with M. Grootveld ~ £60,000
  • Obesity Research Center, Research Institute for Endocrine Sciences, Shahid Beheshti University of Medical Sciences Grant: with M. Grootveld ~ £6,000 p.a.; rolling
  • EPSRC Tier 2 High Performance Computing Grant (PI): "Computational modelling of novel CYP1B1 inhibitors": 725,760 core hours / ~ £123k

Internally funded research project information

  • 2017 PhD Studentship: Uncovering the Secrets of the Eggshell: Answering the Age-Old Question - £19,000
  • 2017/18 HEIF Grant with M. Grootveld: "Design, Development, and Elucidation of the Mechanisms of Action of Novel Silver(I)-Amine/Diamine Complexes for Dental Caries Treatment: A Silver Lining for Oral Healthcare" - £14,990

 

Professional esteem indicators

  • Associate Editor, Bioequivalence & Bioavailability
  • ACS Reviewer Lab Certification
  • Co-Editor, BPS 7th Edition
  • Reviewer, ACS, T&F, Oxford

Case studies

FORBES 30 Under 30 Award

30 Under 30 honorees are judged on leadership and disruption; entrepreneurial mind-set and results; and the likelihood of changing their field over the next half-century. To qualify for the list, honorees must have a strong connection to Europe. Their connection to the continent is determined through citizenship, birth or residence.

Click here for DMU Article

Click here for Royal Society of Biology Article

Click here for Royal Society of Chemistry Article

Click here for link to Forbes website

 

Philippe Wilson

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