111. Evangelos Machairas, George Laros, George Lambrinidis, Maria Halabalaki, Christos Liolios,* Antonios Kolocouris*
Synthesis and Binding Profile Using Molecular Dynamics of New Building Blocks for PSMA Theranostics and Against Prostate Cancer
10.26434/chemrxiv-2023-zpk29-v4
110. Tietjen, I.*;Kwan, D. C.; Petrich,A.; Zell, R.; Antoniadou, I. T.; Gavriilidou, A.; Tzitzoglaki, C.; Rallis,M.; Fedida, D.; Sureda, F. X.; Mestdagh, C.; Naesens, L.; Chiantia, S.; Johnson,F. B.; Kolocouris, A.*
Antiviral Mechanisms and Preclinical Evaluation of Amantadine Analogs that Continue to Inhibit Influenza A Viruses with M2S31N-Based Drug Resistance.
Antiviral Res. 2025, 236, 106104.
109. Georgiou, K.; Kolokouris, D.; Kolocouris, A.*
Molecular biophysics and inhibition mechanism of influenza virus A M2 viroporin by adamantane-based drugs – Challenges in designing antiviral agents.
Journal of Structural Biology: X 2025, 100122.
108. Kolokouris, D.; Kalenderoglou, I.; Duncan, A.; Corey, R.; Sansom, M.; Kolocouris, A.*
The role of Cholesterol in M2 Clustering and Viral Budding.
J. Comp. Theory Comput.2025, 21, 912–932.
107. Georgiou, K.; Kolocouris, A.*
Conformational Heterogeneity and Structural Features for Function of the Prototype Viroporin Influenza AM2.
Biochimica et Biophysica Acta (BBA) - Biomembranes2025, 1867, 184387.
106. Liolios, C.; Bouziotis, D.; Sihver, W.; Schaefer, Martin; Lambrinidis, G.; Salvanou, E.-A.; Bauder-Wüst, U.; Benesova, M.; Kopka, K.; Kolocouris, A.; Bouziotis, P.
Synthesis and Preclinical Evaluation of a Bispecific PSMA-617/RM2 Heterodimer Targeting Prostate Cancer.
ACS Med.Chem.Lett.2024, 15, 1970–1978.
105. Watson, S. J.; van der Watt, M. E.; Theron, A.; Reader, J.; Erlank, E.; Koekemoer, L. J.; Stampolaki,M.; Tilahun, A.; Adewole, F.; Sadowska, K.; Pérez-Lozano, P.; Turcu, A. L.; Vázquez, S.; Ko, J.; Mazurek, B.; Malwal, S. R.; Njoroge, M.; Chibale, K.; Onajole, O. K.; Kolocouris,A.; Oldfield, E.; Birkholtz, L.-M..
The Tuberculosis Drug Candidate SQ109 and Its Analogs Have Multistage Activity against Plasmodium falciparum.
ACS Infect. Dis2024, 10, 3358–3367.
104. Huang, X.; Chorianopoulou, A.; Kalkounou, P.; Georgiou, M.; Pousias, A.; Davies, A.; Pearce, A.; Harris, M.; Lambrinidis, G.; Marakos, P.; Pouli, N.; Kolocouris, A.;* Lougiakis, N.;* Ladds, G.*
Hit-to-Lead Optimization of Heterocyclic Carbonyloxy carboximidamides as Selective Antagonists at Human Adenosine A3 Receptor.
J. Med. Chem. 2024, 67, 13117-13146.
103. Zorba, L. P.; Stylianakis, I.; Tsoureas, N.; Kolocouris, A.; Vougioukalakis, G. C. Copper-Catalyzed One-Pot Synthesis of Thiazolidin-2-Imines.
Copper-Catalyzed One-Pot Synthesis of Thiazolidin-2-imines.
J. Org. Chem. 2024, 89, 7727–7740.
102. Stampelou, M.; Ladds, G.; Kolocouris. A*
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.
J. Phys. Chem. B 2024, 128, 914–936.
101. Kyriakos Georgiou, Athina Konstantinidi, Johanna Hutterer, Kathrin Freudenberger, Felix Kolarov, George Lambrinidis, Ioannis Stylianakis, Margarita Stampelou, Günter Gauglitz, Antonios Kolocouris.*
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 (BBA) - Biomembranes 2024, 1866 ,184258.
100. Tan, B.; Liu, C.; Li, K.; Jadhav, P.; Lambrinidis, G.; Zhu, L.; Olson, L.; Tan, H.; Wen, Y.; Kolocouris, A.; Liu, W.; Wang, J.*
Structure-based lead optimization of enterovirus D68 2A protease inhibitors.
J. Med. Chem.2023, 66, 14544–14563.
99. Tzortzini, E.; Kolocouris, A.*
Molecular Biophysics of Class A G Protein Coupled Receptors–Lipids Interactome at a Glance—Highlights from the A2A Adenosine Receptor
98. Stampolaki, Μ.; Hoffmann, A.; Tekwani, K.; Georgiou, K.; Tzitzoglaki, C.; Ma, C.; Becker, S.; Schmerer, P.; Döring, K.; Stylianakis, I.; Turcu, A. L.; Wang, J.; Vázquez, S.; Andreas, L. B.;* Schmidtke, M.,* Kolocouris A.*
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.2023, 18, e202300182
97. Stylianakis, I.; Zervos, N.; Lii, J.-H.; Pantazis, D.*; Kolocouris, A.*
Conformational Energies of Reference Organic Molecules: Benchmarking of Common Efficient Computational Methods Against Coupled Cluster Theory.
J Comput Aided Mol Des 2023, 37, 607-656.
96. Stylianakis, I.; Kolocouris, A.*
Comprehensive Overview of Homogeneous Gold-Catalyzed Transformations of π-Systems for Application Scientists.
95. Stampolaki, M., Stylianakis, I., Zgurskaya, H.I., Kolocouris A.*
Study of SQ109 analogs binding to mycobacterium MmpL3 transporter using MD simulations and alchemical relative binding free energy calculations.
J. Comput Aided Mol. Des. 2023, 37, 245–264
94. Tzortzini, E,; Corey, R. A.; Kolocouris, A.*
Comparative Study of Receptor-, Receptor State-, and Membrane-Dependent Cholesterol Binding Sites in A2A and A1 Adenosine Receptors Using Coarse-Grained Molecular Dynamics Simulations
J. Chem. Inf. Model. 2023, 63, 928–949
93. Stampolaki, M.; Malwal, S. R.; Alvarez-Cabrera, N.; Gao, Z.; Moniruzzaman, M.; Babii, S. O.; Naziris, N.; Rey-Cibati, A.; Valladares-Delgado, M.; Turcu, A. L.; Baek, K.-H.; Phan, T.-N.; Lee, H.; Alcaraz, M.; Watson, S.; van der Watt, M.; Coertzen, D.; Efstathiou, N.; Chountoulesi, M.; Shoen, C. M.; Papanastasiou, I. P.; Brea, J.; Cynamon M. H.; Birkholtz, L.-M., Kremer, L.; No, J. H.; Vázquez, S.; Benaim, G.; Demetzos, C.; Zgurskaya, H. I.; Dick, T.; Oldfield, E.;* Kolocouris, A.*
Synthesis and Testing of Analogs of the Tuberculosis Drug Candidate SQ109 Against Bacteria and Protozoa: Identification of Lead Compounds Against Mycobacterium abscessus and Malaria Parasites.
ACS Infect. Dis. 2023, 9, 342–364
92. Kolocouris, A.*; Arkin, I.; Glykos, N.*
Proof-of-concept Study of the Secondary Structure of Influenza A, B M2, and MERS-, SARS-CoV E Transmembrane Peptides Using Folding Molecular Dynamics Simulations in Membrane Mimetic Solvent.
Phys. Chem. Chem. Phys. 2022, 24, 25391-25402.
91.Tzitzoglaki, A.; Hoffmann, A.; Turku, A. L.; Schmerer, P.; Ma, C.; Laros, G.; Liolios, C.; Brea, J.; Wang, J.; Vazquez, S.; Schmidtke, M.;* Kolocouris, A.*
Amantadine Variant - Aryl Conjugates that Inhibit Multiple Amantadine Resistant M2 Mutant Influenza A Viruses.
Eur. J. Med. Chem. Rep. 2022, 6, 100083.
90. Stampelou, M., Suchankova, A., Tzortzini, E., Dhingra, L., Barkan, K., Lougiakis, N., Marakos, P., Pouli, N., * Ladds, G.,* Kolocouris, A.*
Dual A1/A3 Adenosine Receptor Antagonists: Binding Kinetics and SAR Studies Using Mutagenesis and Alchemical Binding Free Energy Calculations.
J. Med. Chem.2022, 65, 13305−13327.
89. Stylianakis, I.; Litinas, I.; Kolocouris, A.*; López, S. C.*
Formation and Intramolecular Capture of α-Imino Gold Carbenoids in the Au(I)-Catalyzed [3 + 2] Reaction of Anthranils, 1,2,4-Oxadiazoles, and 4,5-Dihydro-1,2,4-Oxadiazoles with Ynamides.
88. Liolios, C.;* Koutsikou, T. S.; Salvanou, E.; Kapiris, F.; Machairas, E.; Stampolaki, M.; Kolocouris, A.; Efthimiadou, E. K.; Bouziotis, P.*
Iron oxide magnetic nanoparticles targeting PSMA and GRP receptors for PET/MRI imaging of prostate cancer
Int. J. Pharm. 2022, 624, 122008.
87. Suchankova, A.; Stampelou, M.; Koutsouki, K.; Pousias, A., Dhingra, L.; Barkan, K.; Pouli, N.; Marakos, P.; Tenta, R.; Kolocouris, A.;* Lougiakis, N.;* Ladds, G.*
Discovery of a High Affinity Dual Antagonist Against The Adenosine A1 / A3 Receptors Bearing the Novel 7-Amino-Pyrazolo[3,4-d]pyridazine Scaffold.
ACS Med. Chem. Lett. 2022, 13, 923–934
86. Liolios, C.*; Patsis, C.; Lambrinidis, G.; Tzortzini, E.; Roscher, N.; Schäfer, M.; Bauder-Wüst, U.; Kolocouris, A.;* Kopka, K.*
Investigation of Tumor Cells and Receptor-Ligand Simulation Models for the Development of PET Imaging Probes Targeting PSMA and GRPR and a Possible Crosstalk between the Two Receptors.
ACS Mol. Pharmaceutics 2022, 19, 2231–2247.
85. Stylianakis, I.; Litinas, I.; Faza-Nieto O.; Kolocouris, A,* Lopez-Silva C.
On the Mechanism of the Au(I)-Mediated Addition of Alkynes to Anthranils to Furnish 7-Acylindoles.
84. Kolokouris, D.; Kalenderoglou, I. E.; Kolocouris, A.*
Inside and Out the Pore: Comparing Interactions and Molecular Dynamics of Influenza A M2 Viroporin Complexes in Standard Lipid Bilayers.
J. Chem. Info. Model. 2021, 61, 5550–5568.
83. Lisberg Toft-Bertelsen, T. T.; Gravers Jeppesen, M.; Tzortzini, E.; Xue, K.; Giller, K.; Becker, S.; Mujezinovic, A.; Hjort Bentzen, B.; Andreas, L.; Kolocouris, A.; Nitschke Kledal, T.; Rosenkilde, M. M.
Amantadine has potential for the treatment of COVID-19 because it inhibits known and novel ion channels encoded by SARS-CoV-2.
82. Stampolaki, M.; Kolocouris, A.*
Improved Synthesis of the Antitubercular Agent SQ109
81. Thomaston, J. L.; Samways, M. L.;Konstantinidi, A.;Ma, C.; Hu, Y.; Bruce Macdonald, H. E.; Wang, J.; Essex, J. W.; DeGrado, W. F.;* Kolocouris, A.*
Rimantadine Binds to and Inhibits the Influenza A M2 Proton Channel without Enantiomeric Specificity.
ACS Biochemistry 2021, 60, 2471–2482.
80. Ma, C.; Sacco, M.-D.; Xia, Z.; Lambrinidis, G.; Townsend, J.-A.; Hu, Y.; Meng, X.; Szeto, T.; Ba, M.; Zhang, X,; Gongora, M.; Zhang, F.; Marty, M.T.; Xiang, Y.; Kolocouris, A.; Chen, Y.; Wang, J.
Discovery of SARS-CoV‑2 Papain-like Protease Inhibitors through a Combination of High-Throughput Screening and a FlipGFP-Based Reporter Assay.
ACS Cent. Sci. 2021, 7, 1245–1260.
79. Liolios, C.; Sachpekidis, C.; Kolocouris, A.; Dimitrakopoulou-Strauss, A.; Bouziotis, P.
PET diagnostic molecules utilizing multimeric pharmacophores targeting integrin αvβ3 receptors.
78. Mandala, V. S.; McKay, M. J.; Shcherbakov, A. A.; Dregni, A. J.; Kolocouris, A.; Hong M.*
Structure and drug binding of the SARS-CoV-2 envelope protein transmembrane domain in lipid bilayers.
Nat. Struct. Mol. Biol. 2020, 27, 1202-1208.
77. Sacco, M. D.; Ma, C.; Lagarias, P.; Gao, A.; Townsend, J. A.; Meng, X.; Dube, P.; Zhang, X.; Hu, Y.; Kitamura, N.; Hurst, B.; Tarbet, B.; Marty, M. T.; Kolocouris, A.; Xiang, Y.; Chen, Y.; Wang, J.*
Structure and inhibition of the SARS-CoV-2 main protease reveal strategy for developing dual inhibitors against Mpro and cathepsin L.
76. Banti, C. N.; Kourkoumelis, N.; Hatzidimitriou, A. G.; Antoniadou, I.; Dimou, A.; Rallis, M.; Hofmann, A.; Schmidtke, M.; McGuire, K.; Busath, D. D.; Kolocouris, A.; Hadjikakou, K. S.*
Amantadine copper(II) chloride conjugate with possible implementation in influenza virus inhibition.
75. Musharrafieh, R.; Lagarias, I. P.; Ma, C.; Hau, R.; Romano, A.; Lambrinidis, G.; Kolocouris, A. *; Wang, J.*
Investigation of the Drug Resistance Mechanism of M2-S31N Channel Blockers through Biomolecular Simulations and Viral Passage Experiments.
ACS Pharmacol. Transl. Sci. 2020, 3, 666–675.
74. Ma, C.; Hu, Y.; Alma, J. Townsend, Lagarias, P. I.; Marty, M. T.; Kolocouris, A.; Wang, J.*
Ebselen, Disulfiram, Carmofur, PX-12, Tideglusib, and Shikonin Are Nonspecific Promiscuous SARS-CoV-2 Main Protease Inhibitors.
ACS Pharmacol. Transl. Sci. 2020, 3, 1265–1277.
73. Stylianakis, I.; Silva, C.;* Kolocouris, A.*
The Key Role of Protodeauration in the Gold-Catalyzed Reaction of 1,3-Diynes with Pyrrole and Indole to Form Complex Heterocycles.
RSC Org. Chem. Front.2020, 7, 997-1005.
72. Stylianakis, I.; Shalev, A.; Scheiner, S.; Sigalas, Arkin, I.; M. P.; Glykos, N.*; Kolocouris, A.*
The balance between side‐chain and backbone‐driven association in folding of the α‐helical influenza A transmembrane peptide.
J. Comp. Chem.2020, 41, 2177-2188.
71. Barkan, K.; Lagarias, P.; Stampelou, M.; Stamatis, D.; Vrontaki, E.; Hoare, S.; Klotz, K.-N.; Kolocouris, A.;* Ladds, G.*
Pharmacological Characterisation of Novel Adenosine Receptor A3R Antagonists.
70. Thomaston, J. L.;* Konstantinidi, A.; Liu, L.; Tan, J.; Caffrey, M.; Wang, J.; DeGrado, W. F.*; Kolocouris, A.*
X-ray crystal structures of the influenza M2 proton channel drug-resistant V27A mutant bound to a spiro-adamantyl amine inhibitor indicate the mechanism of adamantane resistance.
ACS Biochemistry2020, 59, 627–634.
69. Tzitzoglaki, C.; McGuire, K.; Konstantinidi, A.; Lagarias, P.; Hoffmann, A.; Ma, C.; Wang, J.; Papanastasiou, I.; Fokina, N.; Schreiner, P. R.; Wang, J.; Vazquez, S.; Schmidtke, M.; Busath, D.*; Kolocouris, A.*
Chemical Probes for Blocking Influenza M2 S31N and M2 WT Channels.
ACS Chem. Biol. 2020, 15, 2331–2337
68. Kiriakidi, S.; Kolocouris, A.; Liapakis, G.; Ikram, S.; Durdagi, T. Mavromoustakos.*
Effects of Cholesterol on GPCR Function: Insights from Computational and Experimental Studies.
Advances in Experimental Medicine and Biology 2019, 1135.
67. Lagarias, P.; Tzortzini, E.; Vrontaki, E.; Barkan, K.; Ladds, G.; Kolocouris, A.*
Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist Using Molecular Dynamic Simulations, MM-PBSA and MM-GBSA Free Energy Calculations, and Mutagenesis.
J. Chem. Info. Model.2019, 59, 5183-5197.
66.Konstantinidi, A.; Chountoulesi, M.; Naziris, N.; Sartori, B.; Amenitsch, H.; Mali, G.; Čendak, T.; Plakantonaki, M.; Triantafyllakou, I.; Tselios, T.; Demetzos, C.; Busath, D.; Mavromoustakos, T.*; Kolocouris, A.*
The boundary lipid around DMPC-spanning influenza A M2 transmembrane domain channels: Its structure and potential for drug accommodation.
Biochimica et Biophysica Acta (BBA) - Biomembranes, 2019, 1862, 183156.
65. 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, 62, 8831-8846.
64.Tzitzoglaki, C.; Drakopoulos, A.; Konstantinidi, A.; Stylianakis, I.; Stampolaki, M.; Kolocouris, A.*
Approaches to primary tert-alkyl amines as building blocks.
Tetrahedron2019, 75, 130408-130425.
63. 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
62. Μazzanti, A.; Drakopoulos, A.; Tzitzoglaki, C.; Kolocouris, A.*
Rotation Barriers of 1-Adamantyl-Csp3 Bonds Measured with Dynamic NMR.
ChemistrySelect2019, 4, 7645– 7648.
61. 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. Pharmaceutics2019, 16,1255-1271.
60. Pardali, V.; Giannakopoulou, E.; Konstantinidi, A.; Kolocouris, A.; Zoidis, G.*
1,2-Annulated adamantane heterocyclic derivatives as anti-influenza Α virus agents.
Croatica Chimica Acta2019, 92, 211-228.
59. 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.
58. 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. B2018, 122, 9877-9895.
57.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.
56.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, 794-815.
55. Vrontaki, E.; Kolocouris, A.
Pharmacophore Generation and 3D-QSAR Model Development Using PHASE.
Methods Mol Biol. 2018, 1824, 387-401.
54. Lagarias, P.; Elkhou, Y.; Vedad, J.; Konstantinidi, A.; Profit, A. A.; Kellici, T. F.; Kolocouris, A.; Desamero, R. Z. B.; Mavromoustakos, T.*
Molecular Dynamics Simulations on the Bioactive Molecule of hIAPP22-29 (NFGAILSS) and Rational Drug Design.
Methods Mol Biol.2018, 1824, 1-16.
53.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.
52. 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.
51. 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.
50. 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.
49. 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.
48. 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.
47. Gleed, M. L.; Ioannidis, H.; Kolocouris, A.; Busath, D. D. *
Resistance-mutation (N31) effects on drug orientation and channel hydration in amantadine-bound influenza A M2.
J. Phys. Chem. B. 2015, 119, 11548-11559.
46. Cournia, Z. *; Allen, T. W.; Andricioaei, I.; Antonny, B.; Baum, D.; Brannigan, G.; Buchete, N. V.; Deckman, J. T.; Delemotte, L.; Del Val, C.; Friedman, R.; Gkeka, P.; Hege, H. C.; Hénin, J.; Kasimova, M. A.; Kolocouris, A.; Klein, M. L.; Khalid, S.; Lemieux, M. J.; Lindow, N.; Roy, M.; Selent, J.; Tarek, M.; Tofoleanu, F.; Vanni, S.; Urban, S.; Wales, D. J.; Smith, J. C.; Bondar, A. N.
Membrane Protein Structure, Function, and Dynamics: A Perspective from Experiments and Theory.
J. Membr. Biol. 2015, 248, 611-40.
45. Kolocouris, A.*; Koch, A.; Kleinpeter, E.; Stylianakis, I.
2-Substituted and 2,2-disubstituted adamantane derivatives as models for studying substituent chemical shifts and C-Hax∙∙∙Yax cyclohexane contacts-results from experimental and theoretical NMR spectroscopic chemical shifts and DFT structures.
Tetrahedron 2015, 71, 2463–2481.
44. Kolocouris, A.*; Tzitzoglaki C.; Johnson, F. B.; Zell, R.; Wright, A. K.; Cross,T. A.; Tietjen, I.; Fedida, D.; Busath, D. D.*
Aminoadamantanes with Persistent in vitro Efficacy Against H1N1 (2009) Influenza A.
J. Med. Chem. 2014, 57, 4629-4639.
43. Gkeka, P.; Eleftheratos, S.; Kolocouris, A.;* Cournia, Z.*
Free energy calculations reveal the origin of binding preference for aminoadamantane blockers of influenza A/M2TM pore.
J. Chem. Theory Comput. 2013, 9, 1272-1281.
42. Zervos, N.; Kolocouris, A.;* De Proft, F.; Koch, A.
Improper hydrogen bonded cyclohexane C-Hax∙∙∙Yax contacts: theoretical predictions and experimental evidence from 1Η NMR spectroscopy of suitable axial cyclohexane models.
J. Org. Chem. 2011, 76, 4432-4443.
41.Eleftheratos, S.; Ortore, G.; Kolocouris, A.;* Martinelli, A.; Spearpoint, P.; Martin, S.; Hay, A.
Interaction of Aminoadamantane Derivatives with the Influenza A Virus M2 Channel - Docking Using a Pore Blocking Model.
Bioorg. Med. Chem. Letters 2010, 20, 4182-4187.
40.Fytas, C.; Kolocouris, A.; Fytas, C. *; Zoidis, G.; Valmas, C.; Basler, C. F.
Influence of an Additional Amino Group on the Potency of Aminoadamantanes Against Influenza Virus A. II – Synthesis of Spiropiperazines and In-Vitro Activity Against Influenza A H3N2 Virus.
Bioorg. Chem. 2010, 38, 247-251.
39.Zervos, N.; Kolocouris, A.*
Improper hydrogen-bonded cyclohexane C-Hax∙∙∙Yax contacts: experimental evidence from 1H NMR spectroscopy of suitable axial cyclohexane models.
Tetr. Letters 2010, 51, 2453-2456.
38. Kolocouris, A. *
The Effect of Spirοadamantane Substitution on the Conformational Preferences of N-Me Pyrrolidine and N-Me Piperidine: A Description Based on Dynamic NMR Spectroscopy and Ab Initio Correlated Calculations.
Tetrahedron 2009, 65, 9428-9435.
37. Kolocouris, A.*
C-Hax∙∙∙Yax Contacts in Cyclohexane Derivatives Revisited – Identification of Improper Hydrogen-Bonded Contacts.
J. Org. Chem. 2009, 74, 1842-1849.
36. Kolocouris, A.*; Spearpoint, P.; Martin, S. R.;Hay, A. J.; López-Querol, M.; Sureda, F. X.; Padalko, E.; Neyts, J.; De Clercq, E.
Comparisons of the Influenza A virus M2 channel binding affinities, anti-influenza A virus potencies and NMDA antagonistic activities of 2-alkyl-2-aminoadamantanes and analogues.
Bioorg. Med. Chem. Letters 2008, 18, 3799-3813.
35. Kolocouris, A.; Zikos, C.; Broadhurst, R. W.*
19F NMR Trapping of the Complex Between Amantadine and the Receptor Portion of the Influenza A M2 Ion Channel in DPC micelles.
Bioorg. Med. Chem. Letters 2007, 17, 6156-6160.
34. Kolocouris, A.*
Ranking the effect of [1A(ax), 1B(eq)] vs [1A(eq), 1B(ax)] cyclohexane ring substitution on the 1H chemical shifts of γ-methylene cyclohexane ring protons using 2,2-disubstituted adamantanes as models.
Tetr. Letters 2007, 48, 2117-2122.
33. Tataridis, D.; Fytas, G. *; Kolocouris, A.; Fytas, C.; Kolocouris, N.; Foscolos, G. B.; Padalko, E.; Neyts, J.; De Clercq, E.
Influence of an Additional 2-Αmino Substituent to the 1-Aminoethyl Pharmacophore Group on the Potency of Rimantadine Against Influenza Virus A.
Bioorg. Med. Chem. Letters 2007, 17, 692-696.
32.Setaki, D.; Tataridis, D.; Stamatiou, G.; Kolocouris, A.; Foscolos, G. B.*; Fytas, G.; Kolocouris, N.; Padalko, E.; Neyts, J.; De Clercq, E.
Synthesis, Conformational Characteristics and Anti-Influenza Virus A Activity of Some 2-Adamantylsubstituted Azacycles.
Biοorg. Chem. 2006, 34, 248-273.
31.Supsana, P.; Liaskopoulos, T.; Skoulika, S.; Kolocouris, A.; Tsoungas, P. G.; Varvounis, G.*
Thermal Rearrangement of Spiro[naphthalene(naphthopyranofurazan)]oxides
to Spiro[naphthalene(phenalenofurazan)oxides. A Probable Furazan Oxide Triggered Tandem Isomerisation Process.
Tetrahedron 2005, 61, 6131-6137.
30.Kaourma, E.; Hatziantoniou, S.; Georgopoulos, A.; Kolocouris, A.; Demetzos, C.*
Development of Simple Thiol-Reactive Liposome Formulations, One-Step Analysis and Physicochemical Characterization.
J. Pharm. Pharmacol. 2005, 57, 527-531.
29. Mavromoustakos, T. *; Zervou, M.; Zoumpoulakis, P.; Kyrikou, I.; Benetis, N. P.; Polevaya, L.; Roumelioti, P.; Giatas, N.; Zoga, A.; Moutevelis-Minakakis, P.; Kolocouris, A.; Vlahakos, D.; Golic Grdadolnik, S.; Matsoukas, J.
Conformation and Bioactivity. Design and Discovery of Novel Antihypertensive Drugs.
Current Topics in Medicinal Chemistry 2004, 4, 385-401.
28. Kolocouris, A.; Hansen, R.; Broadhurst, R. W.*
Interaction Between an Amantadine Analog and the Transmembrane Portion of the Influenza A M2 Protein in Liposomes Probed by 1H NMR Spectroscopy of the Ligand.
J. Med. Chem. 2004, 47, 4975-4978.
27.Stamatiou, G.; Foscolos, G. B. *; Fytas, G.; Kolocouris, A.; Kolocouris, N.; Pannecouque, C.; Witvrouw, M.; Padalko, E.; Neyts, J.; De Clercq, E.
Heterocyclic Rimantadine Analogues with Antiviral Activity.
Bioorg. Med. Chem. 2003, 11, 5485-5492.
26.Zoidis, G.; Kolocouris, N. *; Fytas, G.; Foscolos, G. B.; Kolocouris, A.; Fytas, G.; Karayannis, P.; Padalko, E.; Neyts, J.; De Clercq, E.
Are the 2-isomers of the drug rimantadine active anti-influenza A agents?
Antiviral Chemistry & Chemotherapy 2003, 14, 155-166.
25. Stylianakis, I.; Kolocouris, A.*; Kolocouris, N.; Fytas, G.; Foscolos, G. B.; Padalko, E.; Neyts, J.; De Clercq, E.
Spiro[pyrrolidine-2,2-adamantanes]: Synthesis, Anti-Influenza Virus Activity and Conformational Properties.
Bioorg. Med. Chem. Letters 2003, 13, 1699-1703.
24. Demetzos, C.*; Kolocouris, A.; Anastasaki, A.
A Simple and Rapid Method for the Differentiation of C-13 Manoyl Oxide Epimers in Biologically Important Samples Using GC-MS Analysis Supported with NMR Spectroscopy and Computational Chemistry Results.
Bioorg. Med. Chem. Letters 2002, 12, 3605-3609.
23. Tataridis, D.; Kolocouris, A.; Fytas, G.*; Kolocouris, N.; Foscolos, G. B.; Poulas, K.; Tzartos, S.
Synthesis and Binding Affinities of 5-(3-pyridinyl)- and 5-(3-quinolinyl)-4-azahomoadamantanes to α7 nicotinic acetylcholine receptors.
22. Kolocouris, A.; Dimas, K.; Pannecouque, C.; Witvrouw, M.; Foscolos, G. B.; Stamatiou, G.; Fytas, G.; Zoidis, G.; Kolocouris, N. *; Andrei, G.; Snoeck, R.; De Clercq, E.
New 2-(1-Adamantylcarbonyl)pyridine and 1-Acetyladamantane Thiosemicarbazones-Thiocarbonohydrazones: Cell Growth Inhibitory, Antiviral and Antimicrobial Activity Evaluation.
Bioorg. Med. Chem. Letters 2002, 12, 723-727.
21. Mavromoustakos, T. *; Calogeropoulou, T.; Koufaki, M.; Kolocouris, A.; Daliani, I.; Demetzos, C.; Meng, Z.; Makriyannis, A.; Balzarini, J.; De Clercq, E.
Ether Phospholipid-AZT Conjugates Possessing Anti-HIV and Antitumor Cell Activity. Synthesis, Conformational analysis, and Study of their Thermal Effects on Membrane Bilayers.
J. Med. Chem. 2001, 44, 1702-1709.
20. Stamatiou, G.; Kolocouris, A.; Kolocouris, N.*; Fytas, G.; Foscolos, G. B.; Neyts, J.;De Clercq, E.
Novel 3-(2-Adamantyl)pyrrolidines with Potent Activity Against Influenza A Virus- Identification of Aminoadamantane Derivatives Bearing Two Pharmacophoric Amine Groups.
Bioorg. Med. Chem. Letters 2001, 11, 2137-2142.
19. Kolocouris, A.; Mavromoustakos, T.; Demetzos, C.; * Terzis, A.; Grdadolnik, S.
Structure Elucidation and Conformational Properties of a Novel Bioactive Clerodane Diterpene Using a Combination of High Field NMR Spectroscopy, Computational Analysis and Χ-ray Diffraction.
Bioorg. Med. Chem. Letters 2001, 11, 837-840.
18. Kolocouris, A.*; Outeiriño, J. G.; Anderson, J. E.*; Fytas, G.; Foscolos, G. B.
The Effect of Neighbouring 1- and 2-Adamantyl Group Substitution on the Conformations and Stereodynamics of N-Methylpiperidine. Dynamic NMR Spectroscopy and Molecular Mechanics Calculations.
J. Org. Chem. 2001, 66, 4989-4997.
17. Demetzos, C.*; Angelopoulou, D.; Kolocouris, A.; Daliani, I.; Mavromoustakos, T.
Structure Elucidation, Conformational Analysis and Thermal Effects on Membrane Bilayers of an Antimicrobial Myricetin Ether Derivative.
J. Heter. Chem. 2001, 38, 703-710.
16. Dimas, K.; Demetzos, C. *; Angelopoulou, D,; Kolokouris, A.; Mavromoustakos, T.
Biological Activity of Myricetin and its Derivatives Against Human Leukemic Cell Lines In Vitro.
Pharmacol. Res. 2000, 42, 475-478.
15. Mavromoustakos, T. *; Zervou, M.; Bonas, G.; Kolocouris, A.; Petrakis, P.
A Novel Analytical Method to Detect Adulteration of Virgin Olive Oil by Other Oils.
J. Am. Oil Chem. Soc. 2000, 77, 405-411.
14. Roumelioti, P.; Tselios, T.; Alexopoulos, K.; Mavromoustakos, Y.; Kolocouris, A.; Moore, G.; Matsoukas, J. M.*
Structural Comparison Between Type I and Type II Antagonists: Possible Implications in the Drug Design of AT1 Antagonists.
Bioorg. Med. Chem. Letters 2000, 10, 755-758.
13. Matsoukas, J.*; Polayova, L.; Ancas, J.; Mavromoustakos, T.; Kolocouris, A.; Roumelioti, P.; Vlahakos, D.; Yamdagni, R.; Wu, Q.; Moore, G.
The Design and Synthesis of a Potent Angiotensin II Cyclic Analogue Confirms the Ring Cluster Receptor Conformation of the Hormone Angiotensin II.
Bioorg. Med. Chem. 2000, 8, 1-10.
12. Mavromoustakos, T.*; Daliani, I.; Zouboulakis, P. Kolocouris, A.
Solid state NMR: Pharmaceutical chemistry’s invaluable tool.
Pharmakeftiki, 2000, 13, 37-51.
11. Kolocouris, A.; Tataridis, D.; Fytas, G.; Foscolos, G. B.; Kolocouris, N.; De Clercq, E.
Synthesis of 2-(2-Αdamantyl)piperidines with Anti-Influenza A Virus Activity and Structure-Activity Relationship Study Using a Combination of NMR Spectroscopy and Molecular Modeling.
Bioorg. Med. Chem. Letters 1999, 24, 3465-3470.
10. Mavromoustakos, T.*; Kolocouris, A.; Zervou, M.; Roumelioti, P.; Matsoukas, J.; Weisemann, R..
An Effort to Understand the Molecular Basis of Hypertension Through the Study of Conformational Analysis of Losartan and Sarmesin Using a Combination of NMR Spectroscopy and Theoretical Calculations.
J. Med. Chem. 1999, 42, 1722-1729.
9.Kolocouris, A.; Mavromoustakos, T.;* Zervou, M.; Roumelioti, P.; Matsoukas, J.; Papadopoulos, M.; Raptis, S.
Use of NMR spectroscopy and chemo-informatics in synthesis of peptidomimetic antagonists of Angiotensin II receptor: a new generation of anti-hypertensive drugs.
Pharmakeftiki, 1999, 11, 125 – 135.
8. Kolocouris, A.; Mikros, E.;* Kolocouris, N.
Stereodynamics of Ring and Nitrogen Inversion in Spiroheterocycles.
Conformational Analysis of N-methylspiro[morpholine[3,2΄]adamantane] and N-methylspiro[piperidine[2,2΄]adamantane] Using NMR Spectroscopy and Theoretical Calculations.
J. Chem. Soc. Perkin Trans. 2, 1998, 1701-1708.
7. Fytas, G.*; Stamatiou, G.; Foscolos, G. B.; Kolocouris, A.; Kolocouris, N.; Witvrouw, M.; Pannecouque, C.; De Clercq, E.
Synthesis and Anti-HIV Activity of Some New Aminoadamantane Heterocycles.
Bioorg. Med. Chem. Letters 1997, 7, 1887-1890.
6. Gauliez, P.; Passeur, D.; Couturier, D.; Rigo, B.*; Kolocouris, A.
Studies on Pyrrolidinones. On the Carbamoylation of Some Pyroglutamic Derivatives.
J. Heter. Chem. 1996, 33, 1233-1237.
5. Kolocouris, N.*; Kolocouris, A.; Foscolos, G. B.; Fytas, G.; Neyts, J.; Padalko, E.; Balzarini, J.; Snoeck, R.; Andrei, G.; De Clercq, E.
Synthesis and Antiviral Activity Evaluation of Some New Aminoadamantane Derivatives.
J. Med. Chem. 1996, 39, 3307-3318.
4. Rigo, B.; Kolocouris, A.; Kolocouris, N.*
Studies on Pyrrolidinones.Synthesis of Some N-Fatty Acylpyroglutamic Acids.
J. Heter. Chem. 1995, 32, 1489-1492.
3.Kolocouris, A.;* Kolocouris, N.
Ι. Influenza A: a model virus to understand biological processes
II. Amantadine and rimandadine antiviral mechanisms of action.
Pharmakeftiki, 1995, 8, 133-150.
2. Kolocouris, N.; Foscolos, G. G.; Kolocouris, A.; Marakos, P.; Pouli, N.; Fytas, G.; Ikeda, S.; De Clercq, E.
Synthesis and Antiviral Activity Evaluation of Some Aminoadamantane Derivatives.
J. Med. Chem. 1994, 37, 2896-2902.
1.Kolocouris, A.; Kolocouris, N.; Foscolos, G. B.; Fytas, G.; Hempel, A.; Camerman, N.; Camerman, A.; Hamodrakas, S. J.
Molecular and Crystal Structures of a Tricyclic γ-Lactam Ketone and its Mannich Base.
