Search results

  1. 1.
    0523373 - ÚOCHB 2021 RIV GB eng J - Journal Article
    Köprülüoglu, Cemal - Dejmek, Milan - Šála, Michal - Ajani, Haresh - Hřebabecký, Hubert - Fanfrlík, Jindřich - Jorda, Radek - Dračínský, Martin - Procházková, Eliška - Šácha, Pavel - Kryštof, Vladimír - Hobza, Pavel - Lepšík, Martin - Nencka, Radim
    Optimization of norbornyl-based carbocyclic nucleoside analogs as cyclin-dependent kinase 2 inhibitors.
    Journal of Molecular Recognition. (2020). ISSN 0952-3499
    R&D Projects: GA MŠk(CZ) EF16_019/0000729
    Institutional support: RVO:61388963
    Keywords : ATP-competitive type I inhibitors * cyclin-dependent kinase 2 * protein-ligand binding * quantum mechanical scoring
    Subject RIV: CF - Physical ; Theoretical Chemistry
    OBOR OECD: Physical chemistry
    Impact factor: 1.919, year: 2018
    https://onlinelibrary.wiley.com/doi/abs/10.1002/jmr.2842
    Permanent Link: http://hdl.handle.net/11104/0307732
     
  2. 2.
    0512138 - ÚEB 2020 RIV FR eng J - Journal Article
    Řezníčková, Eva - Gucký, Tomáš - Kováčová, Veronika - Ajani, Haresh - Jorda, Radek - Kryštof, Vladimír
    Activity of 2,6,9-trisubstituted purines as potent PDGFRα kinase inhibitors with antileukaemic activity.
    European Journal of Medicinal Chemistry. Roč. 182, Nov 15 (2019), č. článku 111663. ISSN 0223-5234
    Institutional support: RVO:61389030 ; RVO:61388963
    Keywords : Acute myeloid leukaemia * Eosinophilic leukaemia * Kinase inhibitor * PDGFRα
    Subject RIV: FD - Oncology ; Hematology
    OBOR OECD: Hematology
    Impact factor: 4.833, year: 2018
    http://dx.doi.org/10.1016/j.ejmech.2019.111663
    Permanent Link: http://hdl.handle.net/11104/0302348
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    2019_Reznickova_European Journal of Medicinal Chemistry_111663.pdf32.9 MBOtherrequire
     
  3. 3.
    0492387 - ÚOCHB 2019 RIV GB eng J - Journal Article
    Ajani, Haresh - Jansa, J. - Köprülüoglu, Cemal - Hobza, Pavel - Kryštof, Vladimír - Lyčka, A. - Lepšík, Martin
    Imidazo[1,2-c]pyrimidin-5(6H)-one as a novel core of cyclin-dependent kinase 2 inhibitors: Synthesis, activity measurement, docking, and quantum mechanical scoring.
    Journal of Molecular Recognition. Roč. 31, č. 9 (2018), č. článku e2720. ISSN 0952-3499
    R&D Projects: GA MŠk(CZ) EF16_019/0000729
    Institutional support: RVO:61388963 ; RVO:61389030
    Keywords : binding mode * physics-based scoring * protein-ligand binding
    Subject RIV: BO - Biophysics
    OBOR OECD: Biophysics
    Impact factor: 1.919, year: 2018
    Permanent Link: http://hdl.handle.net/11104/0285946
     
  4. 4.
    0490059 - ÚEB 2019 RIV US eng J - Journal Article
    Gucký, T. - Řezníčková, Eva - Radošová Muchová, T. - Jorda, Radek - Klejová, Z. - Malínková, V. - Berka, K. - Bazgier, V. - Ajani, Haresh - Lepšík, Martin - Divoký, V. - Kryštof, Vladimír
    Discovery of N-2-(4-Amino-cyclohexyl)-9-cyclopentyl-N-6-(4-morpholin-4-ylmethyl-phenyl)-9H-purine-2,6-diamine as a Potent FLT3 Kinase Inhibitor for Acute Myeloid Leukemia with FLT3 Mutations.
    Journal of Medicinal Chemistry. Roč. 61, č. 9 (2018), s. 3855-3869. ISSN 0022-2623
    R&D Projects: GA MŠk(CZ) LO1204; GA MŠk(CZ) LM2015047; GA MŠk(CZ) EF16_019/0000729
    Institutional support: RVO:61389030 ; RVO:61388963
    Keywords : INTERNAL TANDEM DUPLICATION * AMG 925 * QUIZARTINIB
    Subject RIV: EB - Genetics ; Molecular Biology
    OBOR OECD: Hematology; Medicinal chemistry (UOCHB-X)
    Impact factor: 6.054, year: 2018
    Permanent Link: http://hdl.handle.net/11104/0284356
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    2018_Gucky_JOURNAL OF MEDICINAL CHEMISTRY_3855.pdf15.1 MBOtheropen-access
     
  5. 5.
    0487122 - ÚOCHB 2018 RIV US eng J - Journal Article
    Ajani, Haresh - Pecina, Adam - Eyrilmez, Saltuk M. - Fanfrlík, Jindřich - Haldar, Susanta - Řezáč, Jan - Hobza, Pavel - Lepšík, Martin
    Superior Performance of the SQM/COSMO Scoring Functions in Native Pose Recognition of Diverse Protein-Ligand Complexes in Cognate Docking.
    ACS Omega. Roč. 2, č. 7 (2017), s. 4022-4029. ISSN 2470-1343
    R&D Projects: GA ČR(CZ) GBP208/12/G016; GA ČR(CZ) GJ16-11321Y
    Institutional support: RVO:61388963
    Keywords : aldose reductase inhibition * biological applications * mechanical calculations
    Subject RIV: CF - Physical ; Theoretical Chemistry
    OBOR OECD: Physical chemistry
    https://pubs.acs.org/doi/full/10.1021/acsomega.7b00503
    Permanent Link: http://hdl.handle.net/11104/0281802
     
  6. 6.
    0475922 - ÚOCHB 2018 RIV FR eng J - Journal Article
    Hylsová, M. - Carbain, B. - Fanfrlík, Jindřich - Musilová, L. - Haldar, Susanta - Köprülüoglu, Cemal - Ajani, Haresh - Brahmkshatriya, Pathik - Jorda, Radek - Kryštof, Vladimír - Hobza, Pavel - Echalier, A. - Paruch, K. - Lepšík, Martin
    Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines.
    European Journal of Medicinal Chemistry. Roč. 126, Jan 27 (2017), s. 1118-1128. ISSN 0223-5234
    R&D Projects: GA ČR(CZ) GA15-15264S; GA ČR(CZ) GBP208/12/G016
    Institutional support: RVO:61388963 ; RVO:61389030
    Keywords : cyclin-dependent kinase 2 * ATP-competitive type I inhibitors * pyrazolo[1,5-a]pyrimidine * quantum mechanical scoring * protein-ligand binding * molecular dynamics
    Subject RIV: CC - Organic Chemistry
    OBOR OECD: Organic chemistry
    Impact factor: 4.816, year: 2017
    Permanent Link: http://hdl.handle.net/11104/0272505
    FileDownloadSizeCommentaryVersionAccess
    2017_Hylsova_EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY_1118.pdf11.7 MBOtheropen-access
     
  7. 7.
    0475010 - ÚOCHB 2018 RIV US eng J - Journal Article
    Sigwalt, D. - Šekutor, M. - Cao, L. - Zavalij, P. Y. - Hostaš, Jiří - Ajani, Haresh - Hobza, Pavel - Mlinaric-Majerski, K. - Glaser, R. - Isaacs, L.
    Unraveling the Structure-Affinity Relationship between Cucurbit[n]urils (n=7, 8) and Cationic Diamondoids.
    Journal of the American Chemical Society. Roč. 139, č. 8 (2017), s. 3249-3258. ISSN 0002-7863
    R&D Projects: GA ČR(CZ) GBP208/12/G016
    Institutional support: RVO:61388963
    Keywords : host-guest complexation * high-energy water * driving force
    Subject RIV: CF - Physical ; Theoretical Chemistry
    OBOR OECD: Physical chemistry
    Impact factor: 14.357, year: 2017
    Permanent Link: http://hdl.handle.net/11104/0271891
     
  8. 8.
    0469255 - ÚOCHB 2017 RIV US eng J - Journal Article
    Cousido-Siah, A. - Ruiz, F. X. - Fanfrlík, Jindřich - Giménez-Dejoz, J. - Mitschler, A. - Kamlar, M. - Veselý, J. - Ajani, Haresh - Parés, X. - Farrés, J. - Hobza, Pavel - Podjarny, A. D.
    IDD388 Polyhalogenated Derivatives as Probes for an Improved Structure-Based Selectivity of AKR1B10 Inhibitors.
    ACS Chemical Biology. Roč. 11, č. 10 (2016), s. 2693-2705. ISSN 1554-8929
    R&D Projects: GA ČR(CZ) GBP208/12/G016
    Institutional support: RVO:61388963
    Keywords : human aldose reductase * protein-ligand complexes * drug design
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 4.995, year: 2016
    Permanent Link: http://hdl.handle.net/11104/0267058
     
  9. 9.
    0467351 - ÚOCHB 2017 RIV DE eng J - Journal Article
    Hostaš, Jiří - Sigwalt, D. - Šekutor, M. - Ajani, Haresh - Dubecký, M. - Řezáč, Jan - Zavalij, P. Y. - Cao, L. - Wohlschlager, Ch. - Mlinaric-Majerski, K. - Isaacs, L. - Glaser, R. - Hobza, Pavel
    A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]urilGuest Binding Interactions.
    Chemistry - A European Journal. Roč. 22, č. 48 (2016), s. 17226-17238. ISSN 0947-6539
    R&D Projects: GA ČR(CZ) GBP208/12/G016
    Institutional support: RVO:61388963
    Keywords : adamantane-/diamantane-skeleton guests * biomimetic complexes * BLYP-D3 quantum mechanical calculations * cucurbit[n]uril * host-guest complexes * primary ammonium loops
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 5.317, year: 2016
    Permanent Link: http://hdl.handle.net/11104/0265465
     
  10. 10.
    0459172 - ÚOCHB 2017 RIV GB eng J - Journal Article
    Pejchal, V. - Štěpánková, Š. - Pejchalová, M. - Královec, K. - Havelek, R. - Růžičková, Z. - Ajani, Haresh - Lo, Rabindranath - Lepšík, Martin
    Synthesis, structural characterization, docking, lipophilicity and cytotoxicity of 1-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-alkyl carbamates, novel acetylcholinesterase and butyrylcholinesterase pseudo-irreversible inhibitors.
    Bioorganic & Medicinal Chemistry. Roč. 24, č. 7 (2016), s. 1560-1572. ISSN 0968-0896
    R&D Projects: GA ČR GBP208/12/G016
    Institutional support: RVO:61388963
    Keywords : halogenated benzothiazole * carbamates * acetylcholinesterase * butyrylcholinesterase inhibition * pseudo-irreversible mechanism * covalent docking
    Subject RIV: CC - Organic Chemistry
    Impact factor: 2.930, year: 2016
    Permanent Link: http://hdl.handle.net/11104/0259410