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Pregled bibliografske jedinice broj: 978625

Molecular docking of quinolone-arylamidine hybrids on B-DNA dodecamer


Maja, Karnaš; Vesna, Rastija; Luka, Krstulović; Miroslav, Bajić; Ivana, Stolić; Marijana, Jukić; Teuta, Opačak-Bernardi; Ljubica, Glavaš-Obrovac
Molecular docking of quinolone-arylamidine hybrids on B-DNA dodecamer // 17 th Ružička days "Today Science-Tomorrow Industry" / Srećko Tomas, Đurđica Ačkar (ur.).
Vukovar: Sveučilište Josipa Jurja Strossmayera u Osijeku, Prehrambeno-tehnološki fakultet, Hrvatsko društvo kemijskih inženjera i tehnologa, 2018. str. 95-95 (poster, međunarodna recenzija, sažetak, znanstveni)


CROSBI ID: 978625 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Molecular docking of quinolone-arylamidine hybrids on B-DNA dodecamer

Autori
Maja, Karnaš ; Vesna, Rastija ; Luka, Krstulović ; Miroslav, Bajić ; Ivana, Stolić ; Marijana, Jukić ; Teuta, Opačak-Bernardi ; Ljubica, Glavaš-Obrovac

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

ISBN
978-953-7005-57

Skup
17 th Ružička days "Today Science-Tomorrow Industry"

Mjesto i datum
Vukovar, Hrvatska, 19.-21. 9. 2018

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
docking ; DNA ; hybrid molecules ; quinoline ; arylamidine

Sažetak
Recently, we have synthesized and evaluated antitumor activity of a new class of hybrid molecules joining these two pharmacophores: 7- chloroquinoline and arylamidine (CQArA). (Krstulović et al., 2017). UV/Vis titrations of compounds with ds-polynucleotides suggested DNA/RNA groove binding as the dominant binding mode. Molecular docking techniques provide to understand the drug–DNA interactions in rational drug design, as well as in the mechanistic study by placing a small molecule into the binding site. In order to elucidate the binding mode between CQArA hybrids and B- DNA (d(CGCGAATTCGCG)2) (PDB: ID: 1BNA), molecular docking was performed. The Hex 8.0 performs docking using Spherical Polar Fourier Correlations. Binding energies of the two best most effective compounds against leukemia cell lines (K562 and Raji), and two new highly potent quinolone-arylamidine analogues proposed according the quantitative structure-activity relationship (QSAR) predictive model for antitumor activity. Compounds were ranked by combining the pharmacological interactions and energy-based scoring function or total energy (Etotal). Molecular docking confirmed that compounds bound preferentially in the DNA grooves. Also, antiproliferative effects can be improved with the extension of the molecules' central linker. This extension enhances the flexibility and adaptability of the molecular conformation, causing variations in the DNA binding mode. This study provide a deeper insight of interactions of CQArA hybrids with DNA. [1] L. Krstulović, I. Stolić, Jukić M., Opačak-Bernardi T., Starčević K., Bajić M., Glavaš- Obrovac Lj. Eur. J. Med. Chem. 17 (2017) 196.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Farmacija



POVEZANOST RADA


Ustanove
Veterinarski fakultet, Zagreb,
Fakultet agrobiotehničkih znanosti Osijek,
Medicinski fakultet, Osijek

Citiraj ovu publikaciju

Maja, Karnaš; Vesna, Rastija; Luka, Krstulović; Miroslav, Bajić; Ivana, Stolić; Marijana, Jukić; Teuta, Opačak-Bernardi; Ljubica, Glavaš-Obrovac
Molecular docking of quinolone-arylamidine hybrids on B-DNA dodecamer // 17 th Ružička days "Today Science-Tomorrow Industry" / Srećko Tomas, Đurđica Ačkar (ur.).
Vukovar: Sveučilište Josipa Jurja Strossmayera u Osijeku, Prehrambeno-tehnološki fakultet, Hrvatsko društvo kemijskih inženjera i tehnologa, 2018. str. 95-95 (poster, međunarodna recenzija, sažetak, znanstveni)
Maja, K., Vesna, R., Luka, K., Miroslav, B., Ivana, S., Marijana, J., Teuta, O. & Ljubica, G. (2018) Molecular docking of quinolone-arylamidine hybrids on B-DNA dodecamer. U: Srećko Tomas, Đ. (ur.)17 th Ružička days "Today Science-Tomorrow Industry".
@article{article, editor = {Sre\'{c}ko Tomas, \DJ.}, year = {2018}, pages = {95-95}, keywords = {docking, DNA, hybrid molecules, quinoline, arylamidine}, isbn = {978-953-7005-57}, title = {Molecular docking of quinolone-arylamidine hybrids on B-DNA dodecamer}, keyword = {docking, DNA, hybrid molecules, quinoline, arylamidine}, publisher = {Sveu\v{c}ili\v{s}te Josipa Jurja Strossmayera u Osijeku, Prehrambeno-tehnolo\v{s}ki fakultet, Hrvatsko dru\v{s}tvo kemijskih in\v{z}enjera i tehnologa}, publisherplace = {Vukovar, Hrvatska} }




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