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Prof. Antonios Kolocouris | Computational Biophysics | Best Researcher Award

Professor Antonios Kolocouris is a faculty member in the Department of Pharmaceutical Chemistry at the Faculty of Pharmacy, National and Kapodistrian University of Athens. He is an expert in medicinal chemistry, focusing on the design and synthesis of antiviral agents, particularly targeting influenza and coronaviruses. His research includes structure-based drug design and molecular modeling, aiming to discover new therapeutics for viral infections. Prof. Kolocouris has authored numerous publications in peer-reviewed journals and has been involved in international collaborations to advance pharmaceutical science and antiviral drug development.

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Educational Details

Professor Antonios Kolocouris earned his degree in Chemistry (MSc equivalent) from the National and Kapodistrian University of Athens (NKUA) in 1989, graduating with distinction (8.6/10). He pursued his PhD in Medicinal Chemistry at the Laboratory of Medicinal Chemistry, Department of Pharmacy, NKUA, from 1990 to 1995. Following his doctoral work, he conducted post-doctoral research at the same institution in 1997, focusing on synthetic medicinal chemistry. From 1997 to 2000, Prof. Kolocouris served as a post-doctoral researcher at the Laboratory of Molecular Biophysics, Institute of Chemical Biology, National Hellenic Research Foundation. His research there involved studying the conformation of Angiotensin II and its agonists and antagonists using NMR spectroscopy and molecular dynamics (MD) simulations, as well as the interactions of drug-lipid conjugates like AZT with model membranes. He also contributed to the structure elucidation of natural products using various biophysical methods.

Academic Positions:

Professor Antonios Kolocouris has had a distinguished academic career at the National and Kapodistrian University of Athens (NKUA), where he has been a faculty member in the Department of Pharmaceutical Chemistry. He began his tenure as a Lecturer in October 2000, advancing to Assistant Professor in April 2006. In March 2010, he secured tenure as an Assistant Professor in the Laboratory of Medicinal Chemistry. By May 2011, he was promoted to Associate Professor, and in May 2020, he attained the rank of full Professor. Throughout his career, Prof. Kolocouris has made significant contributions to the field of medicinal chemistry, particularly in drug design and development.

Research Visits: 

Professor Antonios Kolocouris has engaged in numerous international research collaborations throughout his career, contributing to advancements in medicinal chemistry and drug design. In September 1999, he conducted dynamic NMR studies on hindered ring inversion and nitrogen inversion at University College London’s Department of Chemistry. In 2002 and 2004, at the University of Cambridge’s Department of Biochemistry, he utilized NMR and 19F NMR techniques to study the interactions of aminoadamantanes with influenza A M2 protein in liposomes and micelles. His work on docking calculations and molecular dynamics (MD) simulations continued at the University of Pisa in 2008 and 2009, focusing on aminoadamantane interactions with the influenza A M2 protein using AMBER software. In 2010, at the University of Zurich’s Department of Biochemistry, he applied MM-PBSA and LIE calculations with the CHARMM force field. His research expanded to include MM-PBSA calculations with AMBER at the University of Düsseldorf in 2012, deepening his exploration of influenza A M2 protein interactions with aminoadamantanes.

Research Activity:

Professor Antonios Kolocouris specializes in medicinal chemistry with a focus on membrane protein-ligand interactions. His research employs molecular dynamics (MD) simulations and advanced free energy calculation methods, including MM-PBSA, FEP/MD, and TI/MD, as well as NMR spectroscopy, to study these interactions in detail. He is also experienced in virtual screening of chemical libraries, using both structure-based and ligand-based approaches to identify potential bioactive compounds. Additionally, his work emphasizes the development of structure-activity relationships (SAR) and 3D quantitative structure-activity relationships (3D QSAR) to optimize ligand efficacy. His expertise extends to the chemical synthesis of bioactive ligands, further contributing to the field of drug discovery and design.

Research Areas:

Professor Antonios Kolocouris has conducted extensive research on the interactions of aminoadamantanes with the influenza A M2 protein, employing a variety of methods including NMR spectroscopy, ITC, electrophysiology, ssNMR, DSC, and antiviral assays. His studies have focused on both wild-type and amantadine-resistant strains of influenza A, utilizing molecular dynamics (MD) simulations and binding free energy calculations (FEP/MD, TI/MD, MM-PB(GB)SA) since 2002. Additionally, he has applied computational drug design techniques and synthesized aminoadamantanes and polar head heterocycle conjugates to combat these strains. His work in structure-based drug design includes virtual screening of chemical libraries for bioactive molecules targeting Adenosine Receptors, leading to the development of new selective antagonists. He has also mapped the orthosteric binding area of A3AR through mutagenesis, kinetic studies, and computational approaches. More recently, Prof. Kolocouris has focused on designing and synthesizing SQ109 analogues to inhibit the Mmpl3 bacterial transporter for treating neglected diseases, alongside earlier work on peptide conformational analysis using MD simulations and NOE experiments.

Top Notable Publications

Huang, X., Chorianopoulou, A., Kalkounou, P., Lougiakis, N., Ladds, G. (2024). “Hit-to-Lead Optimization of Heterocyclic Carbonyloxycarboximidamides as Selective Antagonists at Human Adenosine A3 Receptor.” Journal of Medicinal Chemistry, 67(15), 13117–13146.

Zorba, L.P., Stylianakis, I., Tsoureas, N., Kolocouris, A., Vougioukalakis, G.C. (2024). “Copper-Catalyzed One-Pot Synthesis of Thiazolidin-2-imines.” Journal of Organic Chemistry, 89(11), 7727–7740.

Stampelou, M., Ladds, G., Kolocouris, A. (2024). “Computational Workflow for Refining AlphaFold Models in Drug Design Using Kinetic and Thermodynamic Binding Calculations: A Case Study for the Unresolved Inactive Human Adenosine A3 Receptor.” Journal of Physical Chemistry B, 128(4), 914–936.

Georgiou, K., Konstantinidi, A., Hutterer, J., Gauglitz, G., Kolocouris, A. (2024). “Accurate Calculation of Affinity Changes to the Close State of Influenza A M2 Transmembrane Domain in Response to Subtle Structural Changes of Adamantyl Amines Using Free Energy Perturbation Methods in Different Lipid Bilayers.” Biochimica et Biophysica Acta – Biomembranes, 1866(2), 184258.

Watson, S.J., van der Watt, M.E., Theron, A., Oldfield, E., Birkholtz, L.-M. (2024). “The Tuberculosis Drug Candidate SQ109 and Its Analogs Have Multistage Activity against Plasmodium falciparum.” ACS Infectious Diseases.

Stylianakis, I., Zervos, N., Lii, J.-H., Pantazis, D.A., Kolocouris, A. (2023). “Conformational Energies of Reference Organic Molecules: Benchmarking of Common Efficient Computational Methods Against Coupled Cluster Theory.” Journal of Computer-Aided Molecular Design, 37(12), 607–656.

Stylianakis, I., Zervos, N., Lii, J.-H., Pantazis, D.A., Kolocouris, A. (2023). “Correction to: Conformational Energies of Reference Organic Molecules: Benchmarking of Common Efficient Computational Methods Against Coupled Cluster Theory.” Journal of Computer-Aided Molecular Design, 37(12), 657.

Tan, B., Liu, C., Li, K., Liu, W., Wang, J. (2023). “Structure-Based Lead Optimization of Enterovirus D68 2A Protease Inhibitors.” Journal of Medicinal Chemistry, 66(21), 14544–14563.

Stampolaki, Μ., Hoffmann, A., Tekwani, K., Schmidtke, M., Kolocouris, A. (2023). “A Study of the Activity of Adamantyl Amines Against Mutant Influenza A M2 Channels Identified a Polycyclic Cage Amine Triple Blocker, Explored by Molecular Dynamics Simulations and Solid-State NMR.” ChemMedChem, 18(16), e202300182.

 

 

 

 

Antonios Kolocouris | Computational Biophysics | Best Researcher Award

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