Dr Jóhannes Reynisson
- Title
- Lecturer in Drug Discovery
- Location
- Hornbeam 0.56
- Contact me
- Via email
- Phone
- +44 (0) 1782 733985
- j.reynisson@keele.ac.uk
Biography
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.
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
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2020. Rapid changes in the ATG5-ATG16L1 complex following nutrient deprivation measured using NanoLuc Binary Technology (NanoBIT). FEBS J. link> doi> full text>
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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>
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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>
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2020. Exploring anomeric glycosylation of phosphoric acid: Optimisation and scope for non-native substrates. Carbohydr Res, vol. 488, 107896. link> doi> full text>
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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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2020. Rapid changes in the ATG5-ATG16L1 complex following nutrient deprivation measured using NanoLuc Binary Technology (NanoBIT). FEBS J. link> doi> full text>
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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>
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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>
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2020. Exploring anomeric glycosylation of phosphoric acid: Optimisation and scope for non-native substrates. Carbohydr Res, vol. 488, 107896. link> doi> full text>
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2019. Novel Cell-Penetrating Peptide Conjugated Proteasome Inhibitors: Anticancer and Antifungal Investigations. Journal of Medicinal Chemistry. link> doi> link> full text>
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2020. Identification of novel inhibitors for the tyrosyl-DNA-phosphodiesterase 1 (Tdp1) mutant SCAN1 using virtual screening. Bioorg Med Chem, vol. 28(1), 115234. link> doi> full text>
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2019. Discovery and Characterisation of Dual Inhibitors of Tryptophan 2,3-Dioxygenase (TDO2) and Indoleamine 2,3-Dioxygenase 1 (IDO1) Using Virtual Screening. Molecules, vol. 24(23). link> doi> full text>
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2020. Discovery of novel phosphatidylcholine-specific phospholipase C drug-like inhibitors as potential anticancer agents. Eur J Med Chem, vol. 187, 111919. link> doi> full text>
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2019. Identification of Isoform-Selective Ligands for the Middle Domain of Heat Shock Protein 90 (Hsp90). Int J Mol Sci, vol. 20(21). link> doi> full text>
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2019. New Hydrazinothiazole Derivatives of Usnic Acid as Potent Tdp1 Inhibitors. Molecules, vol. 24(20). link> doi> full text>
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2019. Acetyl-CoA-mediated activation of Mycobacterium tuberculosis isocitrate lyase 2. Nat Commun, vol. 10(1), 4639. link> doi> full text>
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2019. The cytotoxic potential of cationc triangulenes against tumour cells. MedChemComm. doi> link> full text>
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2019. The Development of Tyrosyl-DNA Phosphodiesterase 1 Inhibitors. Combination of Monoterpene and Adamantine Moieties via Amide or Thioamide Bridges. APPLIED SCIENCES-BASEL, vol. 9(13), Article ARTN 2767. link> doi> full text>
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2019. Antifungal screening and in silico mechanistic studies of an in-house azole library. Chem Biol Drug Des, vol. 94(5), 1944-1955.2019. Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-5. Molecules, vol. 24(13).2019. Design, Synthesis, Antibacterial Potential, and Structural Characterization of N-Acylated Derivatives of the Human Autophagy 16 Polypeptide. Bioconjug Chem, vol. 30(7), 1998-2010.2019. Structural Modifications of the Antiinflammatory Oxicam Scaffold and Preparation of Anticancer Organometallic Compounds. ORGANOMETALLICS, vol. 38(2), 361-374.2019. New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action. Journal of Medicinal Chemistry.2019. Generation of Quality Hit Matter for Successful Drug Discovery Projects. Molecules, vol. 24(3).2019. Novel tyrosyl-DNA phosphodiesterase 1 inhibitors enhance the therapeutic impact of topoteсan on in vivo tumor models. European Journal of Medicinal Chemistry, vol. 161, 581-593.2019. The Development of Tyrosyl-DNA Phosphodyesterase 1 (TDP1) Inhibitors Based on the Amines Combining Aromatic/Heteroaromatic and Monoterpenoid Moieties. LETTERS IN DRUG DESIGN & DISCOVERY, vol. 16(5), 597-605.2018. Novel Inhibitors of DNA Repair Enzyme TDP1 Combining Monoterpenoid and Adamantane Fragments. Anticancer Agents in Medicinal Chemistry.2018. From Catalysis to Cancer: Toward Structure-Activity Relationships for Benzimidazol-2-ylidene-Derived N-Heterocyclic-Carbene Complexes as Anticancer Agents. Inorganic Chemistry, vol. 57(22), 14427-14434.2018. The Development of a Weighted Index to Optimise Compound Libraries for High Throughput Screening. Molecular Informatics.2018. A Novel Class of Tyrosyl-DNA Phosphodiesterase 1 Inhibitors That Contains the Octahydro-2H-chromen-4-ol Scaffold. Molecules, vol. 23(10).2018. The Utility of Calculated Proton Affinities in Drug Design: A DFT Study. AUSTRALIAN JOURNAL OF CHEMISTRY, vol. 71(8), 580-586.2018. A Chemometric Analysis of Compounds from Native New Zealand Medicinal Flora. Chemistry - An Asian Journal.2018. Synthesis and evaluation of aryliden- and hetarylidenfuranone derivatives of usnic acid as highly potent Tdp1 inhibitors. Bioorganic and Medicinal Chemistry, vol. 26(15), 4470-4480.2018. Organoruthenium and Organoosmium Complexes o f 2-Pyridinecarbothioamides Functionalized with a Sulfonamide Motif: Synthesis, Cytotoxicity and Biomolecule Interactions. ChemPlusChem, vol. 83(7), 612-619.2018. Synthesis, antibacterial, and antibiofilm potential of human autophagy 16 polypeptide and analogues. PEPTIDE SCIENCE, vol. 110(4), Article ARTN e24076.2018. Novel Semisynthetic Derivatives of Bile Acids as Effective Tyrosyl-DNA Phosphodiesterase 1 Inhibitors. Molecules, vol. 23(3).2018. Investigation into Improving the Aqueous Solubility of the Thieno[2,3-b]pyridine Anti-Proliferative Agents. Molecules, vol. 23(145).2018. Thieno[2,3-b]pyridine derivatives are potent anti-platelet drugs, inhibiting platelet activation, aggregation and showing synergy with aspirin. European Journal of Medicinal Chemistry, vol. 143, 1997-2004.2017. GPCR Modulation of Thieno[2,3-b]pyridine Anti-Proliferative Agents. Molecules, vol. 22(12).2017. Aminoadamantanes containing monoterpene-derived fragments as potent tyrosyl-DNA phosphodiesterase 1 inhibitors. Bioorganic Chemistry, vol. 76, 392-399.2017. Development and Application of an NMR-Based Assay for Polyphenol Oxidases. ChemistrySelect, vol. 2(32), 10435-10441.2017. Development of NMR and thermal shift assays for the evaluation of Mycobacterium tuberculosis isocitrate lyase inhibitors. MedChemComm, vol. 8(11), 2155-2163.2017. Synthesis and in vitro Biological Evaluation of Ferrocenyl Side-Chain-Functionalized Paclitaxel Derivatives. ChemMedChem, vol. 12(22), 1882-1892.2017. Anti-influenza activity of diazaadamantanes combined with monoterpene moieties. Bioorganic and Medicinal Chemistry, vol. 27(19), 4531-4535.2017. Preparation and evaluation of PLGA nanoparticle-loaded biodegradable light-responsive injectable implants as a promising platform for intravitreal drug delivery. JOURNAL OF DRUG DELIVERY SCIENCE AND TECHNOLOGY, vol. 40, 142-156.2017. New Anti-Seizure (Arylalkyl)azole Derivatives: Synthesis, In Vivo and In Silico Studies. Arch Pharm (Weinheim), vol. 350(6).2017. Glycophenotype of breast and prostate cancer stem cells treated with thieno[2,3-b]pyridine anticancer compound. Drug Design, Development and Therapy, vol. 11, 759-769.2017. New Iminodiacetate-Thiosemicarbazone Hybrids and Their Copper(II) Complexes Are Potential Ribonucleotide Reductase R2 Inhibitors with High Antiproliferative Activity. Inorganic Chemistry, vol. 56(6), 3532-3549.2016. Synthesis and antiproliferative activity of 2-chlorophenyl carboxamide thienopyridines. Bioorganic and Medicinal Chemistry, vol. 27(2), 135-138.2016. 3-Amino-thieno[2,3-b]pyridines as microtubule-destabilising agents: Molecular modelling and biological evaluation in the sea urchin embryo and human cancer cells. Bioorganic and Medicinal Chemistry, vol. 25(2), 658-664.2016. Virtual screening and biophysical studies lead to HSP90 inhibitors. Bioorganic and Medicinal Chemistry, vol. 27(2), 277-281.2016. Coumarin Antifungal Lead Compounds from Millettia thonningii and Their Predicted Mechanism of Action. Molecules, vol. 21(10).2016. Synthesis of 3-Amino-2-carboxamide Tetrahydropyrrolo[2,3-b]quinolines. SYNLETT, vol. 27(20), 2811-2814.2016. New inhibitors of tyrosyl-DNA phosphodiesterase I (Tdp 1) combining 7-hydroxycoumarin and monoterpenoid moieties. Bioorganic and Medicinal Chemistry, vol. 24(21), 5573-5581.2016. Radical Chemistry and Cytotoxicity of Bioreductive 3-Substituted Quinoxaline Di-N-Oxides. Chemical Research in Toxicology, vol. 29(8), 1310-1324.2016. Ferrocenyl Paclitaxel and Docetaxel Derivatives: Impact of an Organometallic Moiety on the Mode of Action of Taxanes. Chemistry - A European Journal, vol. 22(32), 11413-11421.2016. Identification of anticancer agents based on the thieno[2,3-b]pyridine and 1H-pyrazole molecular scaffolds. Bioorganic and Medicinal Chemistry, vol. 24(16), 3521-3526.2016. Hydration Free Energy as a Molecular Descriptor in Drug Design: A Feasibility Study. Molecular Informatics, vol. 35(5), 207-214.2016. Evidence that phospholipase C is involved in the antitumour action of NSC768313, a new thieno[2,3-b]pyridine derivative. Cancer Cell International, vol. 16, 18.2016. A predictive multi-linear regression model for organic micropollutants, based on a laboratory-scale column study simulating the river bank filtration process. Journal of Hazardous Materials, vol. 304, 502-511.2016. Synthesis and cytotoxicity of thieno[2,3-b]quinoline-2-carboxamide and cycloalkyl[b]thieno[3,2-e]pyridine-2-carboxamide derivatives. Bioorganic and Medicinal Chemistry, vol. 24(5), 1142-1154.2015. Defining Known Drug Space Using DFT. Molecular Informatics, vol. 35(2), 46-53.2015. A synthesis, in silico, in vitro and in vivo study of thieno[2,3-b]pyridine anticancer analogues. MedChemComm, vol. 6(11), 1987-1997.2015. Synthesis and biological evaluation of novel tyrosyl-DNA phosphodiesterase 1 inhibitors with a benzopentathiepine moiety. Bioorganic and Medicinal Chemistry, vol. 23(9), 2044-2052.2015. Half-sandwich ruthenium(II) biotin conjugates as biological vectors to cancer cells. Chemistry, vol. 21(13), 5110-5117.2015. Target profiling of an antimetastatic RAPTA agent by chemical proteomics: relevance to the mode of action. Chemical Science, vol. 6(4), 2449-2456.2014. Fragmentation of the quinoxaline N-oxide bond to the ˙OH radical upon one-electron bioreduction. Chemical Communications, vol. 50(89), 13729-13731.2014. Virtual screening for novel Atg5-Atg16 complex inhibitors for autophagy modulation. MedChemComm, vol. 6(1), 239-246.2014. Synthesis and cytotoxicity of thieno[2,3-b]pyridine and furo[2,3-b]pyridine derivatives. European Journal of Medicinal Chemistry, vol. 86, 420-437.2014. Anticancer Ruthenium(eta(6)-p-cymene) Complexes of Nonsteroidal Anti-inflammatory Drug Derivatives. ORGANOMETALLICS, vol. 33(19), 5546-5553.2014. Characterisation of radicals formed by the triazine 1,4-dioxide hypoxia-activated prodrug, SN30000. Organic and Biomolecular Chemistry, vol. 12(21), 3386-3392.2014. Sorption and biodegradation of organic micropollutants during river bank filtration: a laboratory column study. Water Research, vol. 52, 231-241.2013. The development of thieno[2,3-b]pyridine analogues as anticancer agents applying in silico methods. MedChemComm, vol. 5(2), 186-191.2013. The effect of a thieno[2,3-b] pyridine PLC-gamma inhibitor on the proliferation, morphology, migration and cell cycle of breast cancer cells. MedChemComm, vol. 5(1), 99-106.2013. The physicochemical properties of a new class of anticancer fungal polysaccharides: a comparative study. Carbohydrate Polymers, vol. 97(1), 177-187.2013. A new precursor for conducting polymer-based brush interfaces with electroactivity in aqueous solution. POLYMER, vol. 54(4), 1305-1317.2013. DNA adduct formation of mitomycin C. A test case for DFT calculations on model systems. COMPUTATIONAL AND THEORETICAL CHEMISTRY, vol. 1005, 9-15.2012. Wine Compounds as a Source for HTS Screening Collections. A Feasibility Study. Mol Inform, vol. 31(11-12), 847-855.2012. The impact of carbon-hydrogen bond dissociation energies on the prediction of the cytochrome P450 mediated major metabolic site of drug-like compounds. Eur J Med Chem, vol. 56, 48-55.