Cheminformatics-aided discovery of small-molecule Protein-Protein Interaction (PPI) dual inhibitors of Tumor Necrosis Factor (TNF) and Receptor Activator of NF-κB Ligand (RANKL) von Melagraki, Georgia, Ntougkos, Evangelos, Rinotas, Vagelis, Papaneophytou, Christos, Leonis, Georgios, Mavromoustakos, Thomas, Kontopidis, George, Douni, Eleni, Afantitis, Antreas, Kollias, George

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Losartan Interactions with 2-Hydroxypropyl-β-CD von Palli, Vasiliki, Leonis, Georgios, Zoupanou, Nikoletta, Georgiou, Nikitas, Chountoulesi, Maria, Naziris, Nikolaos, Tzeli, Demeter, Demetzos, Costas, Valsami, Georgia, Marousis, Konstantinos D, Spyroulias, Georgios A, Mavromoustakos, Thomas

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In Silico Discovery of Plant-Origin Natural Product Inhibitors of Tumor Necrosis Factor (TNF) and Receptor Activator of NF-κB Ligand (RANKL) von Melagraki, Georgia, Ntougkos, Evangelos, Papadopoulou, Dimitra, Rinotas, Vagelis, Leonis, Georgios, Douni, Eleni, Afantitis, Antreas, Kollias, George

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Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson–Boltzmann surface area calculations von Tzoupis, Haralambos, Leonis, Georgios, Durdagi, Serdar, Mouchlis, Varnavas, Mavromoustakos, Thomas, Papadopoulos, Manthos G.

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Biological and computational evaluation of resveratrol inhibitors against Alzheimer's disease von Koukoulitsa, Catherine, Villalonga-Barber, Caroline, Csonka, Robert, Alexi, Xanthippi, Leonis, Georgios, Dellis, Dimitris, Hamelink, Elizabeth, Belda, Oscar, Steele, Barry R., Micha-Screttas, Maria, Alexis, Michael N., Papadopoulos, Manthos G., Mavromoustakos, Thomas

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A Contribution to the Drug Resistance Mechanism of Darunavir, Amprenavir, Indinavir, and Saquinavir Complexes with HIV-1 Protease Due to Flap Mutation 150V: A Systematic MM―PBSA an... von LEONIS, Georgios, STEINBRECHER, Thomas, PAPADOPOULOS, Manthos G

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A Contribution to the Drug Resistance Mechanism of Darunavir, Amprenavir, Indinavir, and Saquinavir Complexes with HIV‑1 Protease Due to Flap Mutation I50V: A Systematic MM–PBSA an... von Leonis, Georgios, Steinbrecher, Thomas, Papadopoulos, Manthos G

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Computational and spectroscopic analysis of the Quercetin encapsulation in (2HP-β-CD)2 and (2,6Me-β-CD)2 complexes von Leonis, Georgios, Vakali, Vasiliki, Zoupanou, Nikoletta, Georgiou, Nikitas, Diamantis, Dimitrios A., Tzakos, Andreas G., Mavromoustakos, Thomas, Tzeli, Demeter

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Diabetic skin and UV light: Protection by antioxidants von Dimaki, Aggeliki, Kyriazi, Maria, Leonis, Georgios, Sfiniadakis, Ioannis, Papaioannou, Georgios Theodoros, Ioannou, Efstathia, Roussis, Vassilios, Rallis, Michail

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Consensus Predictive Model for Human K562 Cell Growth Inhibition through Enalos Cloud Platform von Afantitis, Antreas, Leonis, Georgios, Gambari, Roberto, Melagraki, Georgia

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A Comprehensive Computational Study of the Interaction between Human Serum Albumin and Fullerenes von Leonis, Georgios, Avramopoulos, Aggelos, Papavasileiou, Konstantinos D, Reis, Heribert, Steinbrecher, Thomas, Papadopoulos, Manthos G

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A Comparative Molecular Dynamics, MM–PBSA and Thermodynamic Integration Study of Saquinavir Complexes with Wild-Type HIV‑1 PR and L10I, G48V, L63P, A71V, G73S, V82A and I84V Single... von Tzoupis, Haralambos, Leonis, Georgios, Mavromoustakos, Thomas, Papadopoulos, Manthos G

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Systematic Molecular Dynamics, MM–PBSA, and Ab Initio Approaches to the Saquinavir Resistance Mechanism in HIV‑1 PR Due to 11 Double and Multiple Mutations von Tzoupis, Haralambos, Leonis, Georgios, Avramopoulos, Aggelos, Mavromoustakos, Thomas, Papadopoulos, Manthos G

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Influence of pH on indole-dependent heterodimeric interactions between Anopheles gambiae odorant-binding proteins OBP1 and OBP4 von Mam, Bhavika, Tsitsanou, Katerina E., Liggri, Panagiota G.V., Saitta, Francesca, Stamati, Evgenia C.V., Mahita, Jarjapu, Leonis, Georgios, Drakou, Christina E., Papadopoulos, Manthos, Arnaud, Philippe, Offmann, Bernard, Fessas, Dimitrios, Sowdhamini, Ramanathan, Zographos, Spyros E.

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Development of a potent 2-oxoamide inhibitor of secreted phospholipase A2 guided by molecular docking calculations and molecular dynamics simulations von Vasilakaki, Sofia, Barbayianni, Efrosini, Leonis, Georgios, Papadopoulos, Manthos G., Mavromoustakos, Thomas, Gelb, Michael H., Kokotos, George

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Elucidation of Conformational States, Dynamics, and Mechanism of Binding in Human κ‑Opioid Receptor Complexes von Leonis, Georgios, Avramopoulos, Aggelos, Salmas, Ramin Ekhteiari, Durdagi, Serdar, Yurtsever, Mine, Papadopoulos, Manthos G.

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Dual Inhibitors for Aspartic Proteases HIV-1 PR and Renin: Advancements in AIDS–Hypertension–Diabetes Linkage via Molecular Dynamics, Inhibition Assays, and Binding Free Energy Cal... von Tzoupis, Haralambos, Leonis, Georgios, Megariotis, Grigorios, Supuran, Claudiu T, Mavromoustakos, Thomas, Papadopoulos, Manthos G

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Investigation of the Interactions of Silibinin with 2‑Hydroxypropyl-β-cyclodextrin through Biophysical Techniques and Computational Methods von Kellici, Tahsin F, Ntountaniotis, Dimitrios, Leonis, Georgios, Chatziathanasiadou, Maria, Chatzikonstantinou, Alexandra V, Becker-Baldus, Johanna, Glaubitz, Clemens, Tzakos, Andreas G, Viras, Kyriakos, Chatzigeorgiou, Petros, Tzimas, Stavros, Kefala, Evangelia, Valsami, Georgia, Archontaki, Helen, Papadopoulos, Manthos G, Mavromoustakos, Thomas

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Antihypertensive activity and molecular interactions of irbesartan in complex with 2‐hydroxypropyl‐β‐cyclodextrin von Leonis, Georgios, Christodoulou, Eirini, Ntountaniotis, Dimitrios, Chatziathanasiadou, Maria V., Mavromoustakos, Thomas, Naziris, Nikolaos, Chountoulesi, Maria, Demetzos, Costas, Valsami, Georgia, Damalas, Dimitrios E., Tzakos, Andreas G., Thomaidis, Nikolaos S., Karageorgos, Vlasios, Liapakis, Georgios

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Discovery of a stable tripeptide targeting the N-domain of CRF1 receptor von Liapakis, George, Karageorgos, Vlasios, Andreadelis, Ioannis, Holz, George G., Dermitzaki, Eirini, Kordopati, Golfo G., Stylos, Evgenios Κ., Spyridaki, Katerina, Poulaki, Smaragda, Ntountaniotis, Dimitris, Sakellaris, Stelios, Vanioti, Marianna, Kostagianni, Androniki, Marousis, Konstantinos D., Leonis, Georgios, Kokotos, George, Venihaki, Maria, Spyroulias, Georgios A., Tselios, Theodoros, Margioris, Andrew, Tzakos, Andreas G., Mavromoustakos, Thomas

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