Search results
- 1.0585278 - MBÚ 2025 RIV NL eng J - Journal Article
Vrbata, David - Červený, Jakub - Kulik, Natalia - Hovorková, Michaela - Balogová, Soňa - Vlachová, Miluše - Pelantová, Helena - Křen, Vladimír - Bojarová, Pavla
Glycomimetic inhibitors of tandem-repeat galectins: Simple and efficient.
Bioorganic Chemistry. Roč. 145, April 24 (2024), č. článku 107231. ISSN 0045-2068. E-ISSN 1090-2120
R&D Projects: GA ČR(CZ) GA22-00262S; GA MŠMT(CZ) LUC23148
Research Infrastructure: e-INFRA CZ II - 90254
Institutional support: RVO:61388971
Keywords : carbohydrate-recognition * domain * lectin * oligosaccharide * optimization * expression * crystal * docking * Glycomimetic * Molecular modeling * Tandem-repeat galectin * Structure-affinity relationship * Thiodigalactoside
OECD category: Biochemistry and molecular biology
Impact factor: 5.1, year: 2022
Method of publishing: Limited access
https://www.sciencedirect.com/science/article/pii/S0045206824001366?via%3Dihub
Permanent Link: https://hdl.handle.net/11104/0353049 - 2.0584976 - FZÚ 2025 RIV NL eng J - Journal Article
Ghasemi, L. - Abedi, A. - Abbasi, A. - Kučeráková, Monika - Dušek, Michal - Behzad, M.
Subtle structural variations in new mixed-ligand Cu(II) complexes with NN'O type unsymmetrical Schiff bases: Molecular docking against SARS-Cov-2 and its Omicron variant main proteases.
Inorganic Chemistry Communications. Roč. 159, Jan (2024), č. článku 111795. ISSN 1387-7003. E-ISSN 1879-0259
R&D Projects: GA MŠMT LM2023051
Institutional support: RVO:68378271
Keywords : Covid-19 * mixed-ligand * molecular docking * 6LU7-7TLL * Schiff base
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.8, year: 2022
Permanent Link: https://hdl.handle.net/11104/0352762 - 3.0584154 - BTÚ 2024 RIV CH eng M - Monography Chapter
Sur, Vishma Pratap - Sen, M. K. - Komrsková, Kateřina
In Silico Identification and Validation of Organic Triazole Based Ligands as Potential Inhibitory Drug Compounds of SARS-CoV-2 Main Protease.
Potential Anti-SARS-CoV-2 Molecular Strategies. Basel: MDPI, 2023 - (Roviello, G.; Vicidomini, C.), s. 125-139. ISBN 978-3-0365-6963-5
R&D Projects: GA MZd(CZ) NU20-03-00309; GA MŠMT(CZ) ED1.1.00/02.0109
Institutional support: RVO:86652036
Keywords : water * triazole * docking * main protease * SARS-CoV-2
OECD category: Biochemistry and molecular biology
https://mdpi-res.com/bookfiles/book/6951/Potential_AntiSARSCoV2_Molecular_Strategies.pdf?v=1709900388
Permanent Link: https://hdl.handle.net/11104/0352141 - 4.0583286 - ÚOCHB 2025 RIV NL eng J - Journal Article
Khaleel, E. F. - Sabt, A. - Korycka-Machala, M. - Badi, R. M. - Son, N. T. - Ha, N. X. - Hamissa, Mohamed Farouk - Elsawi, A. E. - Elkaeed, E. B. - Dziadek, B. - Eldehna, W. M. - Dziadek, J.
Identification of new anti-mycobacterial agents based on quinoline-isatin hybrids targeting enoyl acyl carrier protein reductase (InhA).
Bioorganic Chemistry. Roč. 144, March (2024), č. článku 107138. ISSN 0045-2068. E-ISSN 1090-2120
Institutional support: RVO:61388963
Keywords : biological activities * mycobacterium tuberculosis * InhA inhibitors * molecular docking * molecular dynamics Simulation
Impact factor: 5.1, year: 2022
Method of publishing: Limited access
https://doi.org/10.1016/j.bioorg.2024.107138
Permanent Link: https://hdl.handle.net/11104/0351289 - 5.0582928 - ÚOCHB 2025 RIV US eng J - Journal Article
Pecina, Adam - Fanfrlík, Jindřich - Lepšík, Martin - Řezáč, Jan
SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein-ligand binding affinity predictions in minutes.
Nature Communications. Roč. 15, February (2024), č. článku 1127. E-ISSN 2041-1723
Research Infrastructure: e-INFRA CZ II - 90254
Institutional support: RVO:61388963
Keywords : NDDO approximations * free-energies * docking
Impact factor: 16.6, year: 2022
Method of publishing: Open access
https://doi.org/10.1038/s41467-024-45431-8
Permanent Link: https://hdl.handle.net/11104/0350971
Research data: ZENODO - 6.0579006 - FZÚ 2024 RIV GB eng J - Journal Article
Esfahani, M.H. - Ghasemi, L. - Behzad, M. - Skořepová, Eliška - Dušek, Michal
Design, spectroscopic, and crystal structural characterization of new pyrazolone-Based Schiff bases: molecular docking investigations against SARS-Covid-19 main proteases (PDB Ids: 6LU7 and 7TLL).
Polycyclic Aromatic Compounds. Roč. 43, č. 10 (2023), s. 8933-8945. ISSN 1040-6638. E-ISSN 1563-5333
Institutional support: RVO:68378271
Keywords : Covid-19 * pyrazolone-based Schiff base * molecular docking
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 2.4, year: 2022
Method of publishing: Limited access
https://doi.org/10.1080/10406638.2022.2157026
Permanent Link: https://hdl.handle.net/11104/0347887 - 7.0578820 - ÚOCHB 2024 RIV DE eng J - Journal Article
Sabt, A. - Abdelraof, M. - Hamissa, Mohamed Farouk - Noamaan, M. A.
Antibacterial Activity of Quinoline-Based Derivatives against Methicillin-Resistant Staphylococcus aureus and Pseudomonas aeruginosa: Design, Synthesis, DFT and Molecular Dynamic Simulations.
Chemistry & Biodiversity. Roč. 20, č. 11 (2023), č. článku e202300804. ISSN 1612-1872. E-ISSN 1612-1880
Institutional support: RVO:61388963
Keywords : quinoline derivatives * methicillin-resistant Staphylococcus aureus (MRSA) * Pseudomonas aeruginosa * molecular docking * DFT * molecular dynamics simulation (MD)
OECD category: Physical chemistry
Impact factor: 2.9, year: 2022
Method of publishing: Limited access
https://doi.org/10.1002/cbdv.202300804
Permanent Link: https://hdl.handle.net/11104/0347728 - 8.0577711 - FZÚ 2024 RIV NL eng J - Journal Article
Pooyan, M. - Shariatinia, Z. - Mohammadpanah, F. - Gholivand, K. - Dušek, Michal - Eigner, Václav - Satari, M. - Ebrahimi Valmoozi, A.A.
In vitro cytotoxicity evaluation of organotin(IV) complexes derived from bisphosphoramide ligand: DNA binding and molecular docking studies.
Journal of Molecular Liquids. Roč. 13, Dec (2023), č. článku 123442. ISSN 0167-7322. E-ISSN 1873-3166
R&D Projects: GA MŠMT LM2018110
Institutional support: RVO:68378271
Keywords : organotin(IV) complexes * bisphosphoramide ligands * molecular docking * cytotoxicity * DNA binding * anticancer activity
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 6, year: 2022
Method of publishing: Limited access
https://doi.org/10.1016/j.molliq.2023.123442
Permanent Link: https://hdl.handle.net/11104/0346828 - 9.0576231 - ÚEB 2024 RIV US eng J - Journal Article
Nath, R. - Baishya, D. - Nath, D. - Nahar, Lutfun - Sarker, S. D. - Choudhury, M. D. - Talukdar, A. D.
Identifying druggable targets from active constituents of Azadirachta indica A. Juss. for non-small cell lung cancer using network pharmacology and validation through molecular docking.
Phytochemical Analysis. Roč. 34, č. 7 (2023), s. 855-868. ISSN 0958-0344. E-ISSN 1099-1565
R&D Projects: GA ČR(CZ) GA23-05389S
Institutional support: RVO:61389030
Keywords : Azadirachta indica * molecular docking * network pharmacology * non-small cell lung cancer * phytocompounds
OECD category: Biochemistry and molecular biology
Impact factor: 3.3, year: 2022
Method of publishing: Open access
https://doi.org/10.1002/pca.3254
Permanent Link: https://hdl.handle.net/11104/0345803File Download Size Commentary Version Access 2023_Nath_Phytochemical Analysis_855.pdf 1 3.4 MB Other open-access - 10.0575940 - ÚEB 2024 RIV GB eng J - Journal Article
Voňka, Petr - Rárová, L. - Bazgier, V. - Tichý, V. - Kolářová, T. - Holčáková, J. - Berka, K. - Kvasnica, Miroslav - Oklešťková, Jana - Kudová, Eva - Strnad, Miroslav - Hrstka, Roman
Small change – big consequence: The impact of C15-C16 double bond in a D‑ring of estrone on estrogen receptor activity.
Journal of Steroid Biochemistry and Molecular Biology. Roč. 233, OCT (2023), č. článku 106365. ISSN 0960-0760
R&D Projects: GA MŠMT(CZ) LM2023055; GA MŠMT LX22NPO5102
Research Infrastructure: e-INFRA CZ - 90140; BBMRI.cz IV - 90233
Institutional support: RVO:61389030 ; RVO:61388963
Keywords : Apoptosis * Docking of steroid library * Estrogen receptor alpha * Luciferase assay * Mitochondrial membrane potential
OECD category: Biochemistry and molecular biology
Impact factor: 4.1, year: 2022
Method of publishing: Open access
https://doi.org/10.1016/j.jsbmb.2023.106365
Permanent Link: https://hdl.handle.net/11104/0345624File Download Size Commentary Version Access 2023_Vonka_JOURNAL OF STEROID BIOCHEMISTRY AND MOLECULAR BIOLOGY_106365.pdf 3 5.7 MB Other open-access