Dr Jóhannes Reynisson FRSC 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 (Denmark) and Georgia Institute of Technology (GA, USA). He spent two and a half years in Germany as a post-doctoral fellow at the Max-Planck-Institut für Strahlenchemie, Mülheim and the University of Leipzig. He worked for five years at the Institute of Cancer Research in London as a molecular modeller developing anticancer drug candidates followed by a lectureship at the Nottingham Trent University. For ten years, he was a senior lecturer in computational chemistry and molecular modelling at the University of Auckland, New Zealand.

Scholar Link

On the editorial board for Molecules medicinal chemistry section.

Guest editor of the special issues:

Hit Generation and Verification for Novel Lead compounds
Advances in Anticancer Drug Discovery


Research and scholarship

Dr Reynisson’s research interests lie within the field of drug discovery, in particular computer aided drug design (CADD) with emphasis on molecular modelling, virtual high throughput screening and density functional theory (DFT). His main interests now are:

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

ii)                  Hit to lead development of autophagy inhibitors

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

iv)                 Development of pharmacokinetic models based on density functional theory molecular descriptors

v)                  Investigations into the nature of known drug space (KDS) and its application as a navigational tool in chemical space

Selected Publications

  • Crowley E, Leung E, Reynisson J, Richardson A. 2020. Rapid changes in the ATG5-ATG16L1 complex following nutrient deprivation measured using NanoLuc Binary Technology (NanoBIT). FEBS J. link> doi> full text>
  • Pilkington LI, Sparrow K, Rees SWP, Paulin EK, van Rensburg M, Xu CS, Langley RJ, Leung IKH, Reynisson J, Leung E, Barker D. 2020. Development, synthesis and biological investigation of a novel class of potent PC-PLC inhibitors. Eur J Med Chem, vol. 191, 112162. link> doi> full text>
  • Khomenko TM, Zakharenko AL, Chepanova AA, Ilina ES, Zakharova OD, Kaledin VI, Nikolin VP, Popova NA, Korchagina DV, Reynisson J, Chand R, Ayine-Tora DM, Patel J, Leung IKH, Volcho KP, Salakhutdinov NF, Lavrik OI. 2019. Promising New Inhibitors of Tyrosyl-DNA Phosphodiesterase I (Tdp 1) Combining 4-Arylcoumarin and Monoterpenoid Moieties as Components of Complex Antitumor Therapy. Int J Mol Sci, vol. 21(1). link> doi> full text>
  • Beswick L, Ahmadipour S, Hofman G-J, Wootton H, Dimitriou E, Reynisson J, Field RA, Linclau B, Miller GJ. 2020. Exploring anomeric glycosylation of phosphoric acid: Optimisation and scope for non-native substrates. Carbohydr Res, vol. 488, 107896. link> doi> full text>
  • Patel KD, De Zoysa GH, Kanamala M, Patel K, Pilkington LI, Barker D, Reynisson J, Wu Z, Sarojini V. 2019. Novel Cell-Penetrating Peptide Conjugated Proteasome Inhibitors: Anticancer and Antifungal Investigations. Journal of Medicinal Chemistry. link> doi> link> full text>

Full Publications List show

Journal Articles


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