Research Centers

Agnieszka A. Kaczor, PhD


Academic Title
Department of Synthesis and Chemical Technology of Pharmaceutical Substances with Computer Modelling Laboratory
Faculty of Pharmacy with Division of Medical Analytics
Medical University of Lublin, Poland.

Contact Information
Office Phone: +4881448270
Email: This email address is being protected from spambots. You need JavaScript enabled to view it.




Research Projects:
 
medicinal chemistry, in particular computational medicinal chemistry and computer-assisted drug design; design and synthesis of drugs for central nervous system disorders.

Current Grants:
2012-2014 Molecular modelling of cannabinoid CB1 receptor homodimer and its interaction with ligands: the role of CRIP1a protein (CANNABIDIM). Marie Curie IEF project.

2014-2015 Molecular simulations of transmembrane receptors in native-like membranes: focus on allosteric ligands (ALLOTRANS). PRACE project.

Publications (most representatives from the last 3 years):

  • Agnieszka Kaczor, Ramon Guixa-Gonzalez, Pau Carrio, Cristian Obiol-Pardo, Manuel Pastor, Jana Selent: Fractal Dimension as a Measure of Surface Roughness of G Protein-Coupled Receptors: Implications for Structure and Function. J. Mol. Model. 2012, 18, 4465-4475
  • Jana Selent, Agnieszka Kaczor, Ramon Guixa-Gonzalez, Pau Carrio, Manuel Pastor, Cristian Obiol Pardo: Rational Design of the Survivin/CDK4 Complex by Combining Protein-protein Docking and Molecular Dynamics Simulations. J. Mol. Model. 2013, 19, 1507-1514
  • Agnieszka Kaczor, Jana Selent, Ferran Sanz, Manuel Pastor: Modeling Complexes of Transmembrane Proteins: Systematic Analysis of Protein-Protein Docking Tools, Mol. Inf. 2013, 32, 717-733
  • Jayendra Z. Patel, Teija Parkkari, Tuomo Laitinen, Agnieszka Kaczor, Susanna M. Saario, Juha R. Savinainen, Dina Navia-Paldanius, Maria Teresa Cipriano, Jukka Leppänen, Igor O. Koshevoy, Antti Poso, Christopher J. Fowler, Jarmo T. Laitinen, Tapio Nevalainen: Chiral 1,3,4-oxadiazol-2-ones as highly selective FAAH inhibitors. J. Med. Chem. 2013, 56, 8484-8496
  • Agnieszka Kaczor, Tomasz Wrobel, Zbigniew Karczmarzyk, Waldemar Wysocki, Ewaryst Mendyk, Antti Poso, Dariusz Matosiuk, Monika Pitucha: Experimental and computational studies on the tautomerism of N-substituted 3-amino-5-oxo-4-phenyl-1H-pyrazolo-1-carboxamides with antibacterial activity. J. Mol. Struct. 2013, 1051, 188-196
  • Agnieszka Kaczor, Zbigniew Karczmarzyk, Andrzej Fruzinski, Kalevi Pihlaja, Jari Sinkkonen, Kirsti Wiinamaki, Christiane Kronbach, Klaus Unverferth, Antti Poso, Dariusz Matosiuk: Structural studies, homology modeling and molecular docking of novel non-competitive antagonists of GluK1/GluK2 receptors. Bioorg. Med. Chem. 2014, 22, 787-795
  • Manuela Jorg, Agnieszka Kaczor, Frankie S. Mak, Kiew Ching K. Lee, Antti Poso, Neil D. Miller, Peter J. Scammells, Ben Capuano: Investigation of novel ropinirole analogues: synthesis, pharmacological evaluation and computational analysis of dopamine D2 receptor functionalized congeners and homobivalent ligands. MedChemComm 2014, 5, 891-898

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