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Dr Johannes Reynisson

BSc, MSc, PhD

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Senior Lecturer


Dr Reynisson began his academic career at the University of Iceland where he read chemistry (BSc/MSc). His PhD was obtained from the University of Copenhagen in 2000, the research work was carried out at the Risø national laboratory. He spent two years in Germany as a post-doc at the Max-Planck-Institut für Strahlenchemie. He worked for five years at the Institute of Cancer Research in London as a molecular modeller/computational chemist developing anticancer drug candidates. Before he left the United Kingdom he was a lecturer in chemistry at the Nottingham Trent University. He has visited three institutes for approximately half a year each. These are Worcester Polytechnic Institute (MA, USA), Georgia Institute of Technology (GA, USA) and The University of Leipzig (Germany).

Research | Current

Jóhannes Reynisson’s research interests lie within the field of chemical biology. His main interests are

  • Development of Tyrosyl-DNA phosphodiesterase I (TDP1) inhibitors as anticancer agents

  • Hit to lead development of autophagy inhibitors

  • The use of natural products in conjunction with virtual high throughput screening to identify quality lead compounds

  • Development of pharmacokinetic models based on density functional theory molecular descriptors

  • Investigations into the nature of known drug space

His work is based on building models representing the biological system under investigation. The first step is to validate the theoretical methods by comparing them to experimental data. When this criterion is satisfied the model is used to glean further insight into the phenomenon under investigation.


  • Reader Alan Richardson, The School of Pharmacy, Keele University, UK
  • Prof Volcho Konstantin Petrovich, Novosibirsk Institute of Organic Chemistry, Russia
  • A/P David Barker, School of Chemical Sciences, University of Auckland, NZ
  • Dr Euphemia Leung, Auckland Cancer Society Research Centre,University of Auckland, NZ
  • Prof Inga Reynisdóttir, Landspítali University Hospital, Reykjavik, Iceland
  • D/Prof Margaret Brimble, School of Chemical Sciences, University of Auckland, NZ
  • A/P Bob Anderson, Auckland Cancer Society Research Centre, University of Auckland, NZ
  • A/P Yacine Hemar, School of Chemical Sciences, Food Science, University of Auckland, NZ
  • Dr Vijayalekshmi Sarojini, School of Chemical Sciences, University of Auckland, NZ 

Research group members

  • Daniel Ayine-Tora - PhD student
  • Ayesha Zafar - PhD student
  • Krunal Patel - PhD student
  • Raina Chand - Honors student
  • Amal Alharbi - Diploma student
  • Mercedes Bishop - Diploma student
  • Ellena Black - Gifted undergraduate

Teaching | Current

  • CHEM 210 Physical and Materials Chemistry
  • CHEM 310 Structural Chemistry and Spectroscopy
  • CHEM 350 Computer aided drug design
  • PHARM 211 Applied Science for Pharmacy
  • PHARM 213 Pharmacy 1
  • CHEM 691 Diploma Dissertation
  • CHEM 795 Research Methods in Chemistry
  • Coordinator of CHEM 210 and 350

Dr Reynisson has a teacher certification from the Iceland University of Education now merged with the University of Iceland.

Postgraduate supervision

Projects on offer

  • Investigation into the use of high precision molecular descriptors in defining known drug space
  • Design of anticancer agents
  • The nature of Known Drug Space

The projects offered by Dr Reynisson are on the topics of drug-like chemical space and computer aided drug design.


Fellow of the Royal Society of Chemistry

Areas of expertise

  • Computational Chemistry
  • Molecular Modelling
  • Chemoinformatics
  • Computer Aided Drug Design

Selected publications and creative works (Research Outputs)

  • Ashraf, A., Aman, F., Movassaghi, S., Zafar, A., Kubanik, M., Siddiqui, W. A., ... Hanif, M. (2019). Structural Modifications of the Antiinflammatory Oxicam Scaffold and Preparation of Anticancer Organometallic Compounds. Organometallics, 38 (2), 361-374. 10.1021/acs.organomet.8b00751
    Other University of Auckland co-authors: Stephen Jamieson, Christian Hartinger
  • Ohui, K., Afanasenko, E., Bacher, F., Ting, R. L. X., Zafar, A., Blanco-Cabra, N., ... Darvasiova, D. (2019). New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action. Journal of Medicinal Chemistry, 62 (2), 512-530. 10.1021/acs.jmedchem.8b01031
  • Reynisson, J. (2019). Generation of Quality Hit Matter for Successful Drug Discovery Projects. Molecules (Basel, Switzerland), 24 (3).10.3390/molecules24030381
  • Zakharenko, A. L., Luzina, O. A., Sokolov, D. N., Kaledin, V. I., Nikolin, V. P., Popova, N. A., ... Zafar, A. (2019). Novel tyrosyl-DNA phosphodiesterase 1 inhibitors enhance the therapeutic impact of topoteсan on in vivo tumor models. European journal of medicinal chemistry, 161, 581-593. 10.1016/j.ejmech.2018.10.055
    Other University of Auckland co-authors: Ivanhoe Leung, Euphemia Leung, Jinal Patel
  • Lam, N. Y. S., Truong, D., Burmeister, H., Babak, M. V., Holtkamp, H. U., Movassaghi, S., ... Oehninger, L. (2018). From Catalysis to Cancer: Toward Structure-Activity Relationships for Benzimidazol-2-ylidene-Derived N-Heterocyclic-Carbene Complexes as Anticancer Agents. Inorganic chemistry, 57 (22), 14427-14434. 10.1021/acs.inorgchem.8b02634
    Other University of Auckland co-authors: Christian Hartinger, Dianna Truong, Stephen Jamieson
  • Eurtivong, C., & Reynisson, J. (2018). The Development of a Weighted Index to Optimise Compound Libraries for High Throughput Screening. Molecular informatics10.1002/minf.201800068
  • Li-Zhulanov, N. S., Zakharenko, A. L., Chepanova, A. A., Patel, J., Zafar, A., Volcho, K. P., ... Lavrik, O. I. (2018). A Novel Class of Tyrosyl-DNA Phosphodiesterase 1 Inhibitors That Contains the Octahydro-2H-chromen-4-ol Scaffold. Molecules (Basel, Switzerland), 23 (10).10.3390/molecules23102468
    Other University of Auckland co-authors: Ivanhoe Leung, Ayesha Zafar, Jinal Patel
  • Pilkington, L., van Rensburg, M., Reynisson, J., Leung, E., Denny, W., & Barker, D. (2018). Synthesis of novel, potent phosphatidyl-choline specific phospholipase C inhibitors. Paper presented at 256th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nanoscience, Nanotechnology and Beyond, Boston, MA. 19 August - 23 August 2018. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. (pp. 2).
    Other University of Auckland co-authors: Euphemia Leung, David Barker

Contact details

Office hours

3 - 5 PM Wednesdays

Primary office location

SCIENCE CENTRE 302 - Bldg 302
Level 8, Room 815
New Zealand

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