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Thomas M. Mavromoustakos
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2010 – 2019
- 2018
- [j13]Panagiotis Lagarias, Eleni Vrontaki
, George Lambrinidis
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. 58(4): 794-815 (2018) - 2017
- [j12]Georgia Melagraki
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). PLoS Comput. Biol. 13(4) (2017) - 2012
- [j11]Varnavas D. Mouchlis
Binding Conformation of 2-Oxoamide Inhibitors to Group IVA Cytosolic Phospholipase A2 Determined by Molecular Docking Combined with Molecular Dynamics. J. Chem. Inf. Model. 52(1): 243-254 (2012) - [j10]Varnavas D. Mouchlis
Molecular Modeling on Pyrimidine-Urea Inhibitors of TNF-α Production: An Integrated Approach Using a Combination of Molecular Docking, Classification Techniques, and 3D-QSAR CoMSIA. J. Chem. Inf. Model. 52(3): 711-723 (2012) - [j9]Eleni Vrontaki
Comparative Binding Effects of Aspirin and Anti-Inflammatory Cu Complex in the Active Site of LOX-1. J. Chem. Inf. Model. 52(12): 3293-3301 (2012) - 2011
- [j8]Constantinos Potamitis
Conformational analysis of the ΜΒΡ83-99 (Phe91) and ΜΒΡ83-99 (Tyr91) peptide analogues and study of their interactions with the HLA-DR2 and human TCR receptors by using Molecular Dynamics. J. Comput. Aided Mol. Des. 25(9): 837-853 (2011) - [j7]Haralambos Tzoupis, Georgios Leonis
Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson-Boltzmann surface area calculations. J. Comput. Aided Mol. Des. 25(10): 959-976 (2011) - 2010
- [j6]Varnavas D. Mouchlis
Design of new secreted phospholipase A2 inhibitors based on docking calculations by modifying the pharmacophore segments of the FPL67047XX inhibitor. J. Comput. Aided Mol. Des. 24(2): 107-115 (2010) - [j5]George Agelis, Panagiota Roumelioti, Amalia Resvani, Serdar Durdagi
An efficient synthesis of a rationally designed 1, 5 disubstituted imidazole AT1 Angiotensin II receptor antagonist: reorientation of imidazole pharmacophore groups in losartan reserves high receptor affinity and confirms docking studies. J. Comput. Aided Mol. Des. 24(9): 749-758 (2010) - [j4]Varnavas D. Mouchlis
Molecular Docking and 3D-QSAR CoMFA Studies on Indole Inhibitors of GIIA Secreted Phospholipase A2. J. Chem. Inf. Model. 50(9): 1589-1601 (2010)
2000 – 2009
- 2009
- [j3]Constantinos Potamitis, Maria Zervou
Antihypertensive Drug Valsartan in Solution and at the AT1 Receptor: Conformational Analysis, Dynamic NMR Spectroscopy, in Silico Docking, and Molecular Dynamics Simulations. J. Chem. Inf. Model. 49(3): 726-739 (2009) - [j2]Serdar Durdagi
In Silico Drug Screening Approach for the Design of Magic Bullets: A Successful Example with Anti-HIV Fullerene Derivatized Amino Acids. J. Chem. Inf. Model. 49(5): 1139-1143 (2009) - 2008
- [j1]Agnes Kapou, Nikolas-P. Benetis, Serdar Durdagi
3D QSAR/CoMFA and CoMSIA Studies on Antileukemic Steroidal Esters Coupled with Conformationally Flexible Nitrogen Mustards. J. Chem. Inf. Model. 48(11): 2254-2264 (2008)
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