113. 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
112. Kolokouris, D.; Kalenderoglou, I.; Duncan, A.; Corey, R.; Sansom, M.; Kolocouris, A.*
The role of Cholesterol in M2 Clustering and Viral Budding.
ACS JCompTheoryComp2025, accepted.
111. Georgiou, K.; Kolocouris, A.*
Conformational Heterogeneity and Structural Features for Function of the Prototype Viroporin Influenza AM2.
Biochimica et Biophysica Acta (BBA) - Biomembranes, 2025, 1867, 184387. 10.1016/j.bbamem.2024.184387
110. 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. 10.1021/acsmedchemlett.4c00324
109. 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 Infectious Dis2024, 10, 3358–3367. 10.1021/acsinfecdis.4c00461
108. 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.
ACS J. Med. Chem. 2024, 67, 13117-13146. https://doi.org/10.1021/acs.jmedchem.4c01092
107. 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
106. 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.
105. 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. doi: 10.1016/j.bbamem.2023.184258
104. 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.
103. Tzortzini, E.; Kolocouris, A.*
Molecular Biophysics of Class A G Protein Coupled Receptors–Lipids Interactome at a Glance—Highlights from the A2A Adenosine Receptor
Biomolecules 2023, 13, 957. (Feature Paper in Molecular Biophysics Section)
102. Stampolaki Μ, Hoffmann A, Tekwani K, Georgiou K, Tzitzoglaki C, Ma C, Becker S, Schmerer P, Döring K, Stylianakis I, Turcu AL, Wang J, Vázquez S, Andreas LB,* 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 Aug 15;18(16):e202300182
101. 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). https://doi.org/10.1007/s10822-023-00531-3
100. Stylianakis, I.; Kolocouris, A.*
Comprehensive Overview of Homogeneous Gold-Catalyzed Transformations of π-Systems for Application Scientists.
Catalysts 2023, 13, 921. (published in a Special Issue of Excusive Papers in Section "Catalysis in Organic and Polymer Chemistry)
99. 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
98. 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, 3, 928–949
97. 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, 2, 342–364
96. 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.
Physical Chemistry Chemical Physics 2022, doi.org/10/1039/D2CP02881F
95.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.
94. 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.
93. 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.
92. 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.
91. 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, 6, 923–934
90. 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, 2022, 19, 7, 2231–2247.
89. 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
88. 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, 11, 5550–5568.
87. 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.
86. Stampolaki, M.; Kolocouris, A.*
Improved Synthesis of the Antitubercular Agent SQ109
SynOpen, 2021, 05(04), 321-326.
85. 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, 32, 2471–2482.
84. 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.
83. Liolios, C.; Sachpekidis, C.; Kolocouris, A.; Dimitrakopoulou-Strauss, A.; Bouziotis, P.
PET diagnostic molecules utilizing multimeric pharmacophores targeting integrin αvβ3 receptors.
82. Mandala VS, McKay MJ, Shcherbakov AA, Dregni AJ, 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.
81. 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.
80. 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.
79. 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.
78. 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.
77. 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.
76. 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.
75. 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.
74. 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 Biochemistry, 2020, 59, 4, 627–634.
73. 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, 9, 2331–2337
72. 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.
71. 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.
70.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.
69. 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.
68.Tzitzoglaki, C.; Drakopoulos, A.; Konstantinidi, A.; Stylianakis, I.; Stampolaki, M.; Kolocouris, A.*
Approaches to primary tert-alkyl amines as building blocks.
Tetrahedron 2019, 75, 130408-130425.
67. 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
66. Μazzanti, A.; Drakopoulos, A.; Tzitzoglaki, C.; Kolocouris, A.*
Rotation Barriers of 1-Adamantyl-Csp3 Bonds Measured with Dynamic NMR.
ChemistrySelect 2019, 4, 7645– 7648.
65. 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.
64. V. Pardali, E. Giannakopoulou, A. Konstantinidi, A. Kolocouris, G. Zoidis.*
1,2-Annulated adamantane heterocyclic derivatives as anti-influenza Α virus agents.
Croatica Chimica Acta 2019, 92(2).
63. 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.
62. 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.
61.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.
60.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.
59. E. Vrontaki, * A. Kolocouris.
Pharmacophore Generation and 3D-QSAR Model Development Using PHASE.
Methods Mol Biol. 2018, 1824, 387-401.
58. 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.
57.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.
56. 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.
55. 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.
54. 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.
53. 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.
52. 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.
51. 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.
50. Cournia Z, * Allen TW, Andricioaei I, Antonny B, Baum D, Brannigan G, Buchete NV, Deckman JT, Delemotte L, Del Val C, Friedman R, Gkeka P, Hege HC, Hénin J, Kasimova MA, Kolocouris A, Klein ML, Khalid S, Lemieux MJ, Lindow N, Roy M, Selent J, Tarek M, Tofoleanu F, Vanni S, Urban S, Wales DJ, Smith JC, Bondar AN.
Membrane Protein Structure, Function, and Dynamics: A Perspective from Experiments and Theory.
J. Membr. Biol. 2015 Aug;248(4):611-40.
49. A. Kolocouris, A.*; Koch, E. Kleinpeter, I. Stylianakis.
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.
48. Gleed, M. L.; Ioannidis, H.; Kolocouris, A.; Busath, D. D.*
Molecular Dynamics of Amantadine Block in M2 of Influenza A: WT VS S31N.
Biophysical. J. 2015, 108 (2, Supplement), 19a.
47. 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.
46.Kolocouris, A.; Johnson, F. B.; Zell, R.; Schmidtke, M.; Sureda, X. F.; Cross, T. A.; Busath, D. D.; Fedida, D.; Tzitzoglaki, C.; Ioannidis, H.; Hoffman, A.; López-Querol, M.; Wright, K. A.; Kwan, D.; McGuire, K.; Busath, D. D.*
Influenza a Blockers with Reduced Resistance Formation.
Biophysical Journal 2014, 106 (2, Suppl.), 432a–433a.
45. Wright, K. A.; Hung, I.; Tzitzoglaki, C.; Ioannidis, H.; Busath, D. D.; Kolocouris, A.; Cross, T. A.
Solid-State NMR Characterization of S31N M2 Transmembrane Domain Bound to Novel Adamantanes with Persistent In Vitro Efficacy
Biophysical J. 2014, 106 (2, Supplement), 659a.
44. 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.
43.Kolocouris, A.; Johnson, F. B.; Tzitzoglaki, C.; Gay, N. Busath, D. D.*
Amantadine Analogs that Inhibit MDCK Cell Infection by Influenza a with M2(S31N)
42. N. Zervos, A. Kolocouris,* F. De Proft, A. Koch.
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.S. Eleftheratos, G. Ortore, A. Kolocouris,* A. Martinelli, P. Spearpoint, S. Martin, A. Hay.
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.C. Fytas, A. Kolocouris, G. Fytas, * G. Zoidis, C. Valmas, C. F. Basler.
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.N. Zervos, A. Kolocouris*
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. A. Kolocouris*
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. A. Kolocouris*
C-Hax∙∙∙Yax Contacts in Cyclohexane Derivatives Revisited – Identification of Improper Hydrogen-Bonded Contacts.
J. Org. Chem. 2009, 74, 1842-1849.
36. A. Kolocouris,* P. Spearpoint,S. R. Martin,A. J. Hay, M. López-Querol,F. X. Sureda, E. Padalko, J. Neyts, E. De Clercq
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. A. Kolocouris, C. Zikos, R. W. Broadhurst.*
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. A. Kolocouris*
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. D. Tataridis, G. Fytas, * A. Kolocouris, C. Fytas, N. Kolocouris, G. B. Foscolos, E. Padalko, J. Neyts, E. De Clercq.
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 17, 692-696 (2007).
32.D. Setaki, D. Tataridis, G. Stamatiou, A. Kolocouris, G. B. Foscolos, * G. Fytas, N. Kolocouris, E. Padalko, J. Neyts, E. De Clercq.
Synthesis, Conformational Characteristics and Anti-Influenza Virus A Activity of Some 2-Adamantylsubstituted Azacycles.
Biοorg. Chem. 34, 248-273 (2006).
31.P. Supsana, T. Liaskopoulos, S. Skoulika, A. Kolocouris, P. G. Tsoungas, G. Varvounis.*
Thermal Rearrangement of Spiro[naphthalene(naphthopyranofurazan)]oxides
to Spiro[naphthalene(phenalenofurazan)oxides. A Probable Furazan Oxide Triggered Tandem Isomerisation Process.
Tetrahedron 61, 6131-6137 (2005).
30.E. Kaourma, S. Hatziantoniou, A. Georgopoulos, A. Kolocouris, C. Demetzos.*
Development of Simple Thiol-Reactive Liposome Formulations, One-Step Analysis and Physicochemical Characterization.
J. Pharm. Pharmacol. 57, 527-531 (2005).
29. T. Mavromoustakos, * M. Zervou, P. Zoumpoulakis, I. Kyrikou, N. P. Benetis, L. Polevaya, P. Roumelioti, N. Giatas, A. Zoga, P. Moutevelis-Minakakis, A. Kolocouris, D. Vlahakos, S. Golic Grdadolnik, J. Matsoukas.
Conformation and Bioactivity. Design and Discovery of Novel Antihypertensive Drugs.
Current Topics in Medicinal Chemistry, 4, 385-401 (2004).
28. A. Kolocouris, R. Hansen, R. W. Broadhurst.*
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. 47, 4975-4978 (2004).
27.G. Stamatiou, G. B. Foscolos, * G. Fytas, A. Kolocouris, N. Kolocouris, C. Pannecouque, M. Witvrouw, E. Padalko, J. Neyts,E. De Clercq.
Heterocyclic Rimantadine Analogues with Antiviral Activity.
Bioorg. Med. Chem. 11, 5485-5492 (2003).
26.G. Zoidis, N. Kolocouris, * G. Fytas, G. B. Foscolos, A. Kolocouris, G. Fytas, P. Karayannis, E. Padalko, J. Neyts, E. De Clercq.
Are the 2-isomers of the drug rimantadine active anti-influenza A agents?
Antiviral Chemistry & Chemotherapy 14, 155-166 (2003).
25. I. Stylianakis, A. Kolocouris,* N. Kolocouris, G. Fytas, G. B. Foscolos, E. Padalko, J. Neyts, E. De Clercq.
Spiro[pyrrolidine-2,2-adamantanes]: Synthesis, Anti-Influenza Virus Activity and Conformational Properties.
Bioorg. Med. Chem. Letters 13, 1699-1703 (2003).
24. C. Demetzos, * A. Kolocouris, T. Anastasaki.
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 12, 3605-3609 (2002).
23. D. Tataridis, A. Kolocouris, G. Fytas, * N. Kolocouris, G. B. Foscolos, K. Poulas, S. Tzartos.
Synthesis and Binding Affinities of 5-(3-pyridinyl)- and 5-(3-quinolinyl)-4-azahomoadamantanes to α7 nicotinic acetylcholine receptors.
22. A. Kolocouris, K. Dimas, C. Pannecouque, M. Witvrouw, G. B. Foscolos, G. Stamatiou, G. Fytas, G. Zoidis, N. Kolocouris, * G. Andrei, R. Snoeck, E. De Clercq.
New 2-(1-Adamantylcarbonyl)pyridine and 1-Acetyladamantane Thiosemicarbazones-Thiocarbonohydrazones: Cell Growth Inhibitory, Antiviral and Antimicrobial Activity Evaluation.
Bioorg. Med. Chem. Letters 12, 723-727 (2002).
21. T. Mavromoustakos, * T. Calogeropoulou, M. Koufaki, A. Kolocouris, I. Daliani, C. Demetzos, Z. Meng, A. Makriyannis, J. Balzarini, E. De Clercq.
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. 44, 1702-1709 (2001).
20. G. Stamatiou, A. Kolocouris, N. Kolocouris, * G. Fytas, G. B. Foscolos, J. Neyts,E. De Clercq.
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 11, 2137-2142 (2001).
19. A. Kolocouris, T. Mavromoustakos, C. Demetzos, * A. Terzis and S. Grdadolnik.
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 11, 837-840 (2001).
18. A. Kolocouris,* J. G. Outeiriño, J. E. Anderson,* G. Fytas, G. B. Foscolos.
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. 66, 4989-4997 (2001).
17. C. Demetzos, * D. Angelopoulou, A. Kolocouris, I. Daliani and T. Mavromoustakos.
Structure Elucidation, Conformational Analysis and Thermal Effects on Membrane Bilayers of an Antimicrobial Myricetin Ether Derivative.
J. Heter. Chem. 38, 703-710 (2001).
16. K. Dimas, C. Demetzos, * D. Angelopoulou, A. Kolokouris and T. Mavromoustakos.
Biological Activity of Myricetin and its Derivatives Against Human Leukemic Cell Lines In Vitro.
Pharmacol. Res. 42, 475 – 478 (2000).
15. T. Mavromoustakos, * M. Zervou, G. Bonas, A. Kolocouris, P. Petrakis.
A Novel Analytical Method to Detect Adulteration of Virgin Olive Oil by Other Oils.
J. Am. Oil Chem. Soc., 77, 405-411 (2000).
14. P. Roumelioti, T. Tselios, K. Alexopoulos, T. Mavromoustakos, A. Kolocouris, G. Moore and J. M. Matsoukas.*
Structural Comparison Between Type I and Type II Antagonists: Possible Implications in the Drug Design of AT1 Antagonists.
Bioorg. Med. Chem. Letters 10, 755-758 (2000).
13. J. Matsoukas,* L. Polayova, J. Ancas, T. Mavromoustakos, A. Kolocouris, P. Roumelioti, D. Vlahakos, R. Yamdagni, Q. Wu and G. Moore.
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. 8, 1-10 (2000).
12. T. Mavromoustakos,* I. Daliani, P. Zouboulakis & A. Kolocouris;
Solid state NMR: Pharmaceutical chemistry’s invaluable tool.
Pharmakeftiki, 13, 37 – 51 (2000).
11. A. Kolocouris, D. Tataridis, G. Fytas, G. B. Foscolos, N. Kolocouris, E. De Clercq.
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 24, 3465-3470 (1999).
10. T. Mavromoustakos,* A. Kolocouris, M. Zervou, P. Roumelioti, J. Matsoukas and R. Weisemann.
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. 42, 1722-1729 (1999).
9.A. Kolocouris, T. Mavromoustakos,* M. Zervou, P. Roumelioti, J. Matsoukas, M. Papadopoulos & S. Raptis.
Use of NMR spectroscopy and chemo-informatics in synthesis of peptidomimetic antagonists of Angiotensin II receptor: a new generation of anti-hypertensive drugs.
Pharmakeftiki, 11, 125 – 135 (1999).
8. A. Kolocouris, E. Mikros* and N. Kolocouris.
Stereodynamics of Ring and Nitrogen Inversion in Spiroheterocycles.
Conformational Analysis of N-methylspiro[morpholine3,2΄adamantane] and N-methylspiro[piperidine2,2΄adamantane] Using NMR Spectroscopy and Theoretical Calculations.
J. Chem. Soc. Perkin Trans. 2, 1701-1708 (1998).
7. G. Fytas,* G. Stamatiou, G. B. Foscolos, A. Kolocouris, N. Kolocouris, M. Witvrouw, C. Pannecouque and E. De Clercq.
Synthesis and Anti-HIV Activity of Some New Aminoadamantane Heterocycles.
Bioorg. Med. Chem. Letters 7, 1887-1890 (1997).
6. P. Gauliez, D. Fasseur, D. Couturier, B. Rigo* and A. Kolocouris.
Studies on Pyrrolidinones. On the Carbamoylation of Some Pyroglutamic Derivatives.
J. Heter. Chem. 33, 1233-1237 (1996).
5. N. Kolocouris,* A. Kolocouris, G. B. Foscolos, G. Fytas, J. Neyts, E. Padalko, J. Balzarini, R. Snoeck, G. Andrei and E. De Clercq.
Synthesis and Antiviral Activity Evaluation of Some New Aminoadamantane Derivatives.
J. Med. Chem. 39, 3307-3318 (1996).
4. B. Rigo, A. Kolocouris and N. Kolocouris.*
Studies on Pyrrolidinones.Synthesis of Some N-Fatty Acylpyroglutamic Acids.
J. Heter. Chem. 32, 1489-1492 (1995).
3.A. Kolocouris* and N. Kolocouris.
Ι. Influenza A: a model virus to understand biological processes
II. Amantadine and rimandadine antiviral mechanisms of action.
Pharmakeftiki, 8, 133-150 (1995).
2. N. Kolocouris, G. B. Foscolos, A. Kolocouris, P. Marakos, N. Pouli, G. Fytas, S. Ikeda and E. De Clercq.
Synthesis and Antiviral Activity Evaluation of Some Aminoadamantane Derivatives.
J. Med. Chem. 37, 2896-2902 (1994).
1.A. Kolocouris, N. Kolocouris, G. B. Foscolos, G. Fytas, A. Hempel, N. Camerman, A. Camerman and S. J. Hamodrakas.
Molecular and Crystal Structures of a Tricyclic γ-Lactam Ketone and its Mannich Base.
J. Crystal. Spectr. Res.23, 663-667 (1993).
