Professor, Section of Pharmaceutical Chemistry

Research web page



  • 1989 Degree: Ptychion  in Chemistry, Chemistry, NKUA
  • 1995 PhD in Medicinal Chemistry, Pharmacy, NKUA
  • 1997-2000 Post-doctoral research in NMR spectroscopy and molecular dynamics of biomolecules, Institute of Chemical Biology, NHRF


  • Undergraduate courses/labs: Organic Chemistry II, Drug Synthesis Practicals
  • Graduate courses: Protective Groups as part of the lectures in Strategy for synthesis of drug molecules

Research topics

  • Medicinal Chemistry: Computational-aided drug design, computational biochemistry, drug–receptor interactions, molecular biophysics
  • Medicinal Chemistry: Synthesis of new derivatives to test CADD hypotheses, structure-activity relationships
  • Physical Organic Chemistry, computational structural and mechanistic organic chemistry
  • Dynamic NMR spectroscopy of conformational processes in strained organic molecules
  • Study of weak intramolecular interactions in organic molecules using NMR and quantum mechanical calculations


  • 1999 –2000 : Post-doctoral Fellowship, National Scholarship Foundation, Greece
  • 1990 –1995 : Ph.D. Fellowship, National Scholarship Foundation, Greece
  • 1 US patent

Recent publications (2016-2019)

  • Silva Lopez, C.; Nieto Faza, O.; De Proft, F.; Kolocouris A.* Assessing the attractive/repulsive force balance in axial cyclohexane C-Hax ···Yax contacts: A combined computational analysis in monosubstituted cyclohexanes. J. Comput. Chem. 2016, 37, 2647-2658. 
  • Kiriakidi, S.; Faza, O.-N.; Kolocouris, A.;* Silva, C.* Governing Effects in the Mechanism of the Gold-Catalyzed Cycloisomerization of Allenic Hydroxylamine Derivatives. Org. Biomol. Chem. 2017, 15, 5920-5926.
  • Μazzanti, A.; Drakopoulos, A.; Tzitzoglaki, C.; Kolocouris, A.* Rotation Barriers of 1-Adamantyl-Csp3 Bonds Measured with Dynamic NMR. ChemistrySelect 2019, doi.org/10.1002/slct.201901042.
  • Tzitzoglaki, C.; Drakopoulos, A.; Konstantinidi, A.; Stylianakis, I.; Stampolaki, M.; Kolocouris, A.*  Approaches to primary tert-alkyl amines as building blocks. Tetrahedron 2019, https://doi.org/10.1016/j.tet.2019.06.016. 
  • Homeyer, N.; Ioannidis, H.; Kolarov, F.; Gauglitz, G.; Zikos, C.; Kolocouris, A.;* Gohlke, H.* Interpreting thermodynamic profiles of aminoadamantane compounds inhibiting the M2 proton channel of influenza A by free energy calculations. J. Chem. Inf. Model. 2016, 56, 110−126.
  •  Ioannidis, H.; Drakopoulos, A.; Tzitzoglaki, C.; Homeyer, N.; Kolarov, F.; Gkeka, P.; Freudenberger, K.; Liolios, C.; Gauglitz, G.; Cournia, Z.; Gohlke, H.;* Kolocouris, A.* Alchemical free energy calculations and isothermal titration calorimetry measurements of aminoadamantanes bound to the closed state of influenza A/M2TM. J. Chem. Inf. Model. 2016, 56, 862–876. 
  • Drakopoulos, A.; Tzitzoglaki, C.; Ma, C.; Freudenberger, K.; Hoffmann, A.; Hu, Y.; Gauglitz, G.; Schmidtke, M.; Wang, J.;* Kolocouris, A.* Affinity of Rimantadine Enantiomers against Influenza A/M2 Protein Revisited. ACS Med. Chem. Lett. 2017, 8, 145-150. 
  • Tzitzoglaki C, Wright AK, Freudenberger KM, Hoffmann A, Tietjen I, Stylianakis I, Kolarov F, Fedida D, Schmidtke M, Gauglitz G, Cross TA, Kolocouris A.*  Binding and Proton Blockage by Amantadine Variants of the Influenza M2WT and M2S31N Explained. J. Med. Chem. 2017, 60, 1716-1733.
  • Lagarias, P.; Vrontaki, E.; Lambrinidis, G.; Stamatis, D.; Convertino. M.; Ortore, G.; Mavromoustakos, T.; Klotz, K.-N.; Kolocouris, A.* Discovery of Novel Adenosine Receptor Antagonists through a Combined Structure- and Ligand-Based Approach Followed by Molecular Dynamics Investigation of Ligand Binding Mode. J. Chem. Inf. Model. 2018, 58(4), 794-815 
  • Drakopoulos, A., Tzitzoglaki, C., McGuire, K., Hoffmann, A., Konstantinidi, A., Kolokouris, D., Ma, C., Freudenberger, K., Hutterer, J., Gauglitz, G., Wang, J., Schmidtke, M., Busath, D. D., Kolocouris, A.* Unravelling the Binding, Proton Blockage, and Inhibition of Influenza M2 WT and S31N by Rimantadine Variants. ACS Med.Chem. Lett. 2018, 9, 198-203.
  • Konstantinidi, A.; Naziris, N.; Chountoulesi, M.; Kiriakidi, S.; Sartori, S.; Kolokouris, D.; Amentisch, H.; Mali, G.; Ntountaniotis, D.; Demetzos, C.; Mavromoustakos, T.; Kolocouris, A.* Comparative Perturbation Effects Exerted by the Influenza M2 Protein Inhibitors Amantadine and the Spiro[pyrrolidine-2,2'-adamantane] Variant AK13 to Membrane Bilayers Studied Using Biophysical Experiments and Molecular Dynamics Simulations. J. Phys. Chem. B 2018, 122, 9877-9895.
  • Thomaston, J. L.; Polizzi, N.  F.; Konstantinidi, A.; Wang, J.; Kolocouris, A.;* DeGrado, W. F.* Inhibitors of the M2 Proton Channel Engage and Disrupt Transmembrane Networks of Hydrogen-Bonded Waters.  J. Am. Chem. Soc. 2018, 140, 15219-15226.
  • Ntountaniotis, D.; Andreadelis, I. ; Kellici, T.  Karageorgos, V. ; Leonis, G.; Christodoulou, E.; Kiriakidi, S.; Becker-Baldus, J.; Stylos, E. .; Chatziathanasiadou, M.;  Chatzigiannis, C. ; Damalas, D.; Aksoydan, B. Javornik, U.; Valsami, G.; Glaubitz, C.; Durdagi, S.; Thomaidis, N.; Kolocouris, A.; Plavec, J.; Tzakos, A.; Liapakis, G. ; Mavromoustakos, T. Host-guest interactions between candesartan and its prodrug candesartan cilexetil in complex with 2-hydroxypropyl-β-cyclodextrin: on the biological potency for Angiotensin II antagonism. ACS Mol. Pharmaceutics 2019, 16,1255-1271.
  • Musharrafieh, R.; Lagarias, P.; Ma, C.; Tan, G.; Kolocouris, A.*; Wang, J.* The L46P mutant confers a novel allosteric mechanism of resistance towards the influenza A virus M2 S31N proton channel blockers. Mol. Pharmacology 2019, 96,148-157.
  • Stamatis, D.; Lagarias, P.; Barkan, K.; Vrontaki, E.; Ladds, G.; Kolocouris, A.*  Structural Characterization of Agonist Binding to A3 Adenosine Receptor through Biomolecular Simulations and Mutagenesis Experiments.  J. Med. Chem. 2019, 10.1021/acs.jmedchem.9b01164.
  • Konstantinidi, A.; Chountoulesi, M.; Naziris, N.; Sartori, B.; Amenitsch, H.; Mali, G.; Čendak, T.; Plakantonaki, M.; Triantafyllakou, I.; Tselios, T.; Demetzos, C.; Busath, D.; Kolocouris, A.*; Mavromoustakos, T.* Influenza A M2 Spans the Membrane Bilayer, Perturbs its Organization and Differentiates the Effect of Amantadine and Spiro[pyrrolidine-2,2'-adamantane] AK13 on Lipids. ChemRxiv. doi.org/10.26434/chemrxiv.8969678
  • Lagarias, P.; Tzortzini, E.; Vrontaki, E.; Barkan, K.;  Ladds, G.; Kolocouris, A.* Insights to the Binding of the Selective Antagonist K18 to A3 Adenosine Receptor from Molecular Dynamics Simulations, Binding Free Energy Calculations and  Mutagenic Results. ChemRxiv. doi.org/10.26434/chemrxiv.9248918
  • Barkan, K.; Lagarias, P.; Vrontaki, E.; Stamatis, D.; Hoare, S.; Klotz, K.-N.; Kolocouris, A.;* Ladds, G.* Pharmacological Characterisation of Novel Adenosine Receptor A3R Antagonists.  bioRxiv, doi.org/10.1101/693796 


  • National high school graduate general chemistry book (5 issues) (2000-2002)
  • Computational chemistry (in Greek), ISBN 978-960-110018-0
  • Computational chemistry - Molecular Simulations: Principles, Methods and Applications, in press (in Greek)


Dr Antonios Kolocouris, Assistant Professor
Department of Medicinal Chemistry, Faculty of Pharmacy                          
National and Kapodistrian University of Athens
Panepistimioupolis Zografou, Athens, 15 771
Tel: 210-727-4834,  Fax: 210-727-4747

E-mail: ankol[at]pharm.uoa[dot]gr

Web page: https://cocadds.pharm.uoa.gr/