dr hab. n. farm. Beata Szefler, prof. UMK

Doktor chemii, diagnosta laboratoryjny, profesor nadzwyczajny UMK, Katedra i Zakład Chemii Fizycznej. Absolwent Akademii Medycznej w Bydgoszczy, Wydział Farmaceutyczny. Doktor (2010) nauk chemicznych, Uniwersytet Technologiczno - Przyrodniczy w Bydgoszczy. Doświadczenie z zakresu mikrobiologii, hematologii i farmakokinetyki oraz badań in silico (obliczenia ab initio HF, DFT, MD).

PUBLIKACJE

2019

  • Beata Szefler, R. Pop., Aromaticity of fullerenes, the way to their functionalization (Review).Iran. J. Math. Chem.,  2019, Vol. 10, nr 1, s. 71-90, DOI: 10.22052/ijmc.2019.174207.1430
  • Beata Szefler, Docking linear ligands to glucose oxidase. Symmetry-Basel, 2019, Vol. 11, nr 7, s. 901, 1-9, DOI: 10.3390/sym11070901
  • Beata Szefler, Przemysław Czeleń, Docking of cisplatin on fullerene derivatives and some cube rhombellane functionalized homeomorphs, Symmetry-Basel, 2019, Vol. 11, nr 7, s. 874, 1-11, DOI: 10.3390/sym11070874
  • Beata Szefler, Przemysław Czeleń, Docking of polyethylenimines derivatives on cube rhombellane functionalized homeomorphs, Symmetry-Basel, 2019, Vol. 11, nr 8, s. 1048, 1-14, DOI: 10.3390/sym11081048
  • Przemysław Czeleń, Beata Szefler, The immobilization of oxindole derivatives with use of cube rhombellane homeomorphs, Symmetry-Basel, 2019, Vol. 11, nr 7, s. 900, 1-11, DOI: 10.3390/sym11070900
  • Przemysław Czeleń, Beata Szefler,  The immobilization of ChEMBL474807 molecules using different classes of nanostructures, Symmetry-Basel, 2019, Vol. 11, nr 8, s. 980, 1-13, DOI: 10.3390/sym11080980
  • Beata Szefler, Przemysław Czeleń, Adam Szczepanik, Piotr Cysewski, Does Affinity of Cisplatin to B-Vitamins Impair the Therapeutic Effect in the Case of Patient with Lung Cancer Consuming Carrot or Beet Juice?, Anti-Cancer Agents in Medicinal Chemistry, 2019, 19, 000-000, DOI: 10.2174/1871520619666190325150624

2018

  • Beata Szefler, Przemysław Czeleń, M. V. Diudea. Docking of indolizine derivatives on cube rhombellanefunctionalized homeomorphs.Stud. Univ. Babes-Bolyai Chem.2018 : Vol. 63, nr 2, s. 7-18.
  • Beata Szefler, Nanotechnology, from quantum mechanical calculations up to drug delivery, International Journal of Nanomedicine, 2018:13 6143–6176
  • Atena PÎRVAN-MOLDOVAN, Beata Szefler: Exploring cephalosporins through qsar and molecular docking, 7th ROSTOCKER INTERNATIONAL CONFERENCE: “THERMOPHYSICAL PROPERTIES FOR TECHNICAL THERMODYNAMICS” THERMAM 2018 Rostock, Germany , 26 – 27 July, 2018, Poster

2017

  • C. Lungu, S. Ersali, Beata Szefler, A. Pirvan-Moldovan, S. Basak, M. V. Diudea. Dimensionality of big data sets explored by Cluj descriptors. Stud. Univ. Babes-Bolyai Chem. 2017 : Vol. 62, nr 3, s. 197-204.
  • Przemysław Czeleń, Beata Szefler, Przemysław Krawczyk. Docking and molecular dynamics study of CDK2 inhibition by new indoline derivatives. Modeling Interactions in Biomolecules VIII. J. Burda. Praha : MATFYZPRESS, Publishing House of the Faculty of Mathematics and Physics Charles University in Prague, 2017 : Plzeń, 2017.09.03
  • Beata Szefler, Przemysław Czeleń. Potential inhibitory effect of indolizine derivatives on the two enzymes : nicotinamide phosphoribosyltransferase and beta lactamase, a molecular dynamics study. J. Mol. Model. 2017 : Vol. 23, nr 7, s. 208, 1-9.  Beata Szefler, M.V. Diudea. Spongy nanostructures. J. Nanosci. Nanotechnol. 2017 : Vol. 17, nr 1, s. 323-328.
  • Przemysław Krawczyk, Przemysław Czeleń, Beata Szefler, Tomasz Jeliński, Piotr Cysewski. The reactive group effects on the photophysical and biological properties of the fluorescent probe based on chalcone derivatives. Modeling Interactions in Biomolecules VIII. J. Burda. Praha : MATFYZPRESS, Publishing House of the Faculty of Mathematics and Physics Charles University in Prague, 2017 s. 74. : Plzeń, 2017.09.03
  • Przemysław Krawczyk, Przemysław Czeleń, Beata Szefler, Piotr Cysewski. Theoretical studies on the interaction between chalcone dyes and Concanavalin A - the reactive group effects on the photophysical and biological properties of the fluorescence probe. J. Photochem. Photobiol. A-Chem. 2017 : Vol. 346, s. 327-337.
  • Beata Szefler, Przemysław Czeleń, Przemysław Krawczyk, Piotr Cysewski. Theoretical study on cisplatin binding to B-vitamins : could the therapeutic effect of cisplatin be decreased if a patient with lung cancer drinks carrot or beet juice? Modeling Interactions in Biomolecules VIII. J. Burda. Praha : MATFYZPRESS, Publishing House of the Faculty of Mathematics and Physics Charles University in Prague, 2017 : Plzeń, 2017.09.03 
  • Beata Szefler, Przemysław Czeleń, M.V. Diudea. Understanding the action of indolizines as biologically active moieties : a molecular dynamics study. Curr. Comput.-Aided Drug Des. 2017 : Vol. 13, nr 1, s. 22-29.

KONFERENCJE

  • B. Szefler, Przemysław Czeleń, Modeling of enzyme-ligand interactions, molecular dynamics, approach Modeling &Design of Molecular Materials 2016, 26-30 June, Trzebnica, Poland, 2016, Poster.
  • B. Szefler, P. Czeleń, P. Krawczyk, P. Cysewski, Theoretical Study on Cisplatin Binding to B-Vitamins: Could the therapeutic effect of cisplatin be decreased if a patient with lung drink carrot or beet juice?, Modeling Interactions in Biomolecules VIII, Plzen, Czech. Repub, 3-8, 2017, September, Poster.
  • P. Czeleń, B. Szefler, P. Krawczyk, Docking and molecular dynamic study of CDK2 inhibition by new indoline deratives, Modeling Interactions in Biomolecules VIII, Plzen, Czech. Repub, 3-8, 2017,September, Poster.
  • P.Krawczyk, P. Czeleń, B. Szefler, T. Jeliński, P.Cysewski, The reactive group effects on the photophysical and biological propertis of the fluorescent probe based on chalcone derevatives
  • B. Szefler, Nano-dendrimers in early stages of crystal networks, European Society of Mathematical Chemistry, Cluj-Napoca, Romania, 28-30 June, 2017, Poster.

2016

  • M.V. Diudea, B. Szefler, Tytuł oryginału - Omega polynomial in nanostructures. Tytuł całości - Distance, symmetry, and topology in carbon nanomaterials. Carbon Materials: Chemistry and Physics. Vol. 9, 13-31, Switzerland : Springer, 2016
  • M.V. Putz, O. Ori, M.V. Diudea, B. Szefler, R. Pop, Tytuł oryginału- Bondonic chemistry : spontaneous symmetry breaking of the topo-reactivity on graphene. Tytuł całości - Distance, symmetry, and topology in carbon nanomaterials. Carbon Materials: Chemistry and Physics. Vol. 9, 345-389, Switzerland : Springer, 2016
  • B. Szefler, M.V. Diudea, I.P. Grudziński, Nature of polyethyleneimine-glucose oxidase interactions.Stud. Univ. Babes-Bolyai Chem. 2016, 61(1), 249-260
  • T. E. Harsa,A. M. Harsa, M.V. Diudea, B.Szefler, QSAR study on Caffeine derivatives docked on Poly(A)RNA polymerase protein cid1 (subbmited and withdrawn from J of Chemical Engineering and Chemistry Reaserch, Croatica Chemica Acta, Croat. Chem. Acta 2016, 89(1). doi: 10.5562/cca2733
  • B.Szefler, M.V. Diudea, I.P.Grudziński, Nature of Polyethyleneimine-Glucose Oxidase interactions, STUDIA UBB CHEMIA, LXI, 1, 2016 (p. 249-260)

2015

  • Raluca Maties, B. Szefler, M. V. Diudea, QSAR study on Dioxins,Studia Univ. Babes-Bolyai, Chemia, 2015,4: 193-200.
  • T. E. Harsa,A. M. Harsa, M. V. Diudea, B. Szefler, QSAR and docking studies of dopamine derivatives by similarity cluster prediction, 2015, 60, (7-8), 727-733,Revue Roum. Chim
  • B. Szefler, T. E. Harsa, A. M. Harsa, Qsar and docking study on Indolizines by similarity clustering,Studia Univ. Babes-Bolyai, Chemia, 2015, 60(1):165-176
  • P. Czeleń, B. Szefler, Molecular dynamics study of ChEMBL474807 inhibition properties against GSK3 and CDK2 enzymes, J Mol Model., 2015, 21(4): 74, doi: 10.1007/s00894-015-2627-z
  • B. Szefler, M. V. Diudea, Spongy nanostructures, Nanosci. Nanotechnol. 2015, 15: 1–6, 2015, Journal of Nanoscience and Nanotechnology
  • B. Szefler, M. V. Diudea, “Cluj and Omega polynomials in PAHs and Fullerenes, Review, Bentham Publ., Curr. Org. Chem., 2015, 19: 4, 311-330
  • M.V.Diudea, B.Szefler, TOPOLOGY OF C20 BASED SPONGY NANOSTRUCTURES, 2015, 21(2): 65-68, doi: 10.12921/cmst.2015.21.02.002

2014

  • B. Szefler, M. V. Diudea, Strain in Platonic fullerenes, Struct Chem. 2014, 25(1) 319-325. doi: 10.1007/s11224-013-0244-y
  • R. Pop, M. Medeleanu, M.V. Diudea, B. Szefler and J. Cioslowski, Fullerenes patched by flowers with octagonal core. Cent. Eur. J. Chem. 2014, 12, 90-97. doi: 10.2478/s11532-013-0358-5
  • T. E. Harsa, A. M. Harsa, B. Szefler, QSAR of Caffeines by similarity cluster prediction. Cent. Eur. J. Chem. 2014, 12, 365-376. doi: 10.2478/s11532-013-0389-y
  • B. Szefler,M.V. Diudea, Quantum-Mechanical Calculations on Molecular Substructures Involved in Nanosystems, Molecules 2014, 19, 1-x manuscripts; doi: 10.3390/molecules190x0000x

2013

  • R. Pop, M. Medeleanu, M.V. Diudea, B. Szefler and J. Cioslowski, Fullerenes patched by flowers. Cent. Eur. J. Chem., 2013, 11(4), 527-534.doi: 10.2478/s11532-012-0191-2
  • V. Bucila, M. Stefu, B. Szefler, Octahedral CNT junctions as P-type networks, Studia Univ. Babes-Bolyai, Chemia, 2013, 58 (3) 127-142

2012

  • B. Szefler, M.V. Diudea, On molecular dynamics of the diamond D5 seeds, Struct. Chem., 2012, 23, 717–722. doi: 10.1007/s11224-011-9894-9
  • B. Szefler, M. Saheli, M. V. Diudea, Sumanene units in P-type surface networks, Acta Chim. Sloven., 2012, 59, 177-182
  • B. Szefler, O. Ponta, M. V. Diudea, Energetics of polybenzene multi tori, 2012 J. Molec. Struct. 2012, 1022, 89-93. doi: 10.1016/j.molstruc.2012.04.08
  • M.V. Diudea, B. Szefler, Nanotube junctions and the genus of multi-tori, Phys. Chem. Chem. Phys.,2012,14,8111–8115. doi: 10.1039/c2cp40696a
  • B. Szefler, M. V. Diudea, Polybenzene multitori, Central Eur. J. Chem., 2012, 10:6, 1779-1785. doi: 10.2478/s11532-012-0113-3
  • B. Szefler, M. V. Diudea, Modeling tetrapodal nanotube junctions, 2012, Computational Methods in Science and Technology 18(2), 111-115
  • M. V. Diudea, B. Szefler, Omega polynomial in polybenzene multi-tori, 2012, Iran. J. Math. Sci. Info., Vol. 7, No. 2, 2012, pp 75-8
  • P .Cysewski, B. Szefler, The p-electron delocalization of phenol-fluoride system in explicit the solvent condition, 2012, Computational and Theoretical Chemistry 993: 97-105. doi: 10.1016/j.comptc.2012.05.038
  • I.A. Ionut, B. Tiperciuc, O. Oniga, B. Szefler, R. Maties, Correlating Study on Phisyco-Chemical and Biological Propertiesof Thiosemicarbazone and Thiadiazoline Derivatives, Studia Universitatis Babes-Bolyai Chemia(LVII) 2012,Month September Issue 3
  • M. Saheli, M.M. Arani, B. Szefler, Omega Polynomial in Ast-Crystal Structure, Studia Universitatis Babes-Bolyai Chemia(LVII) 2012,Month September Issue 3
  • F. Gholami-Nezhaad, B. Szefler, M. Stefu, Cluj, Omega and Related Polynomials in Tori T(4,4)R[c,n], Studia Universitatis Babes-Bolyai Chemia(LVII) 2012,Month September Issue 3
  • B. Szefler, M.V. Diudea,Polybenzene Revisited, Acta Chim. Slov., 2012, 59, 795–802
  • R. Maties, B. Szefler, I. Ionut, B. Tiperciuc, QSPR study on the chromatographic behaviour of a set of thiazole derivatives by auto-correlation analysis, Studia Universitatis Babes-Bolyai Chemia , 2012, 57: 121-133

2010

  • P. Cysewski, B. Szefler, Environment influences on the aromatic character of nucleobases and aminoacids., J Mol Model, 2010, 16:1709–1720. doi: 10.1007/s00894-010-0806-5

2009

  • P. Cysewski, B. Szefler, H. Szatyłowicz, T. M. Krygowski, An explicit solvent quantum chemistry study on the water environment influence on the interactions of fluoride with phenol., New J Chem, 2009, 33:1–7. doi: 10.1039/b817297h
  • P. Cysewski, B. Szefler, K. Kozłowska, Solvent impact on the aromaticity of benzene analogues: implicit versus explicit solvent approach., J Mol Model, 2009, 15:731–738. doi: 10.1007/s00894-008-0440-7
  • P. Cysewski, K. Kozłowska, B. Szefler, Accurate micro - and macro - gas phase basicities of hydroxyl radical modified pyrimidines estimated by advanced quantum chemistry methods., J Mol Model, 2009, 6: 711-722. doi: 10.1007/s00894-008-0423-8

2003

  • P. Cysewski, Ż. Czyżnikowska, B. Szefler, An ab initio post SCF study on stacking interactions of 8-oxo-Guanine with four canonical DNA bases., Pol J Chem, 2003, 77: 1287-1300

1999

  • A. Jankowski, H. Lamparczyk, B. Szefler, E. Nartowicz, M. Woźnicki, E. Sikorska, Ocena równoważności biologicznej praparatu Flutamid tabl. 250 mg w porównaniu z odpowiednikiem leku badanego., Terapia i Leki 26/49, 1999, 1-2: 37-39

ROZDZIAŁY KSIĄŻEK

  1. B. Szefler, On molecular dynamics of the diamond D5 substructures, in: M. V. Diudea, C. L. Nagy, Eds., Carbon materials: Chemistry and Physics, 6: Diamond and Related Nanostructures, Springer, Dordrecht, Heidelberg, New York, London, 2013, Chap 7, pp. 119-137.
  2. M. Saheli, K. Nagy, B. Szefler, V. Bucila, M. V. Diudea, P-type Networks and Their Topology, Diamond D5 and Related Nanostructures, Springer, 2013.
  3. M.V. Diudea, B. Szefler, Spanning fullerenes as units in crystal networks, in:
  4. A.R. Ashrafi, F. Cataldo, A. Iranmanesh, O. Ori, Eds., Carbon materials: Chemistry and Physics, 7: Topological Modeling of Nanostructures and Extended Systems, Springer, Dordrecht, Heidelberg, New York, London, 2013, Chap. 8, pp.245-264.
  5. B. Szefler, M. V. DIUDEA Energetics and topology of polybenzenes, in: M. V. Diudea, C. L. Nagy, Eds., Carbon materials: Chemistry and Physics, 6: Diamond and Related Nanostructures, Springer, Dordrecht, Heidelberg, New York, London, 2013, Chap. 12, pp. 227-247.
  6. M. V. Diudea, B. Szefler, C. L. Nagy, A. Bende, Exotic allotropes of carbon, in: M.V. Puts and O. Ori, Eds., Exotic properties of carbon nanomatter, Springer, Dordrecht Heidelberg NewYork London, 2015, Chap. 8, pp.  185-201 (accepted)

KONFERENCJE NAUKOWE

  1. B. Szefler, Nanoscience in Chemistry, Physics, Biology and Mathematics, Nanomathchem, Cluj Napoca, Romania, 2015, 12–14 November, Poster.
  2. P. Cysewski, B. Szefler, Ż. Czyżnikowska,  Factors contributing to stabilization of glycine crystals polymorphs, Modeling and Design of Molecular Materials, Kudowa Zdrój, Poland, 2014, Speaker.
  3. P. Czeleń, B. Szefler, Molecular dynamics study of ChEMBL474807 inhibition properties against GSK3 and CDK2 enzymes, Modeling and Design of Molecular Materials, Kudowa Zdrój, Poland, 2014, Poster.
  4. T. E. Harsa, A. M. Harsa, B. Szefler, QSAR of dopamine deratives by similarity cluster prediction, Modeling and Design of Molecular Materials, Kudowa Zdrój, Poland, 2014, Poster.
  5. B. Szefler, QSPR/QSAR studies by similarity clustering prediction, Modeling and Design of Molecular Materials, Kudowa Zdrój, Poland, 2014, Poster.
  6. B. Szefler, M.V. Diudea, C60 aggretation, 50th Symposium on Theoretical Chemistry Quantum Chemistry and chemical dynamics, 2014, Wiedeń, Poster.
  7. B. Szefler, M.V. Diudea, Spongy Nanostructures, 50th Symposium on Theoretical Chemistry Quantum Chemistry and chemical dynamics, 2014, Wiedeń, Poster.
  8. M.V. Diudea, B. Szefler, Joan Valentine Tudose, Mirela Petruta Suchea, Spanning  C60 aggretation between modeling realization, International Conference on Physics of Advanced Materials (ICPAM 10) IASI 2014, Speaker
  9. M.V. Diudea, B. Szefler, From molecule to material.Chemistry for the future. Central European School on Physical Organic Chemistry, Diamond D5 and related nanostructures, 2012, Przesieka, Poland, Speaker.
  10. B. Szefler, On Molecular Dynamics of the Diamond D5 Seeds, 2011 CESTC 10-th Central European Symposium on Theoretical Chemistry, Toruń, 2011, Poster.
  11. B. Szefler, THE LEWIS AND BRÖNSTED ACID-BASE AND RELATED INTERACTIONS Central Eurpean School on Physical Organic  Chemistry, The analysis of environment infuences on the π-electron delocalization, Przesieka, Poland, 2011, Speaker.
  12. B. Szefler, P. Cysewski, Modeling Interactions in Biomolecules IV Hrubska Skala, Environment imposed alternations of aromatic character of canonical nucleobases and aromatic amino acids., Hrubska Skala, Czech. Repub, 2009, Poster.
  13. P. Cysewski, B. Szefler, Molecular Modeling & Quantum Chemistry Laboratory Wrocław University of Technology (WUT), The structural aromaticity alteration of para substituted benzene analogues imposed by solvent: Implicit versus explicit models., Wrocław, Poland, 2008, Poster.
  14. B. Szefler, P. Cysewski, Structure and properties of organic molecules, Central European School on Physical Organic Chemistry, Induction effect of F-ion on the aromatic character of phenol: a MD and hybrid QM/MM study in explicit solved approach., Karpacz, Poland, 2008, Poster.

OBSZARY WSPÓŁPRACY

  • chemia
  • biochemia
  • farmakologia
  • medycyna
  • matematyka

NAGRODY
Nagroda zespołowa Rektora UMK za osiągnięcia naukowe w latach 2009, 2012, 2013.

ZAINTERESOWANIA NAUKOWE
modelowanie molekularne układów aromatycznych, ze szczególnym uwzględnieniem związków o znaczeniu biochemicznym, badania właściwości fullerenów przy użyciu metod HF, DFT i dynamiki molekularnej (MD), solwatacja, zasady azotowe, aminokwasy, DNA, fullereny, PCA, HF, DFT, PCM, QM / MM, DM, pola siłowe, obliczenia ab initio, Amber, Gaussian, projektowanie leków, dokowanie ligand-białko, QSAR, QSPR, dystrybucja leków.

HOBBY I  AKTYWNOŚĆ ARTYSTYCZNA
farmakologia i kosmetologia, malarstwo (galeria własnych obrazów), muzyka (członek chóru UTP w Bydgoszczy), jazda konna, off – road