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Pregled bibliografske jedinice broj: 943448

Chemical fate of pharmaceuticals and design of organometallic nucleobases – two different probes for computational methods


Vrček, Valerije
Chemical fate of pharmaceuticals and design of organometallic nucleobases – two different probes for computational methods // Computational Chemistry Day - Book of Abstracts / Babić, Darko (ur.).
Zagreb: University of Zagreb Faculty of Science, 2018. str. 5-5 (pozvano predavanje, domaća recenzija, sažetak, ostalo)


CROSBI ID: 943448 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Chemical fate of pharmaceuticals and design of organometallic nucleobases – two different probes for computational methods

Autori
Vrček, Valerije

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

Izvornik
Computational Chemistry Day - Book of Abstracts / Babić, Darko - Zagreb : University of Zagreb Faculty of Science, 2018, 5-5

ISBN
978-953-6076-45-1

Skup
Computational Chemistry Day

Mjesto i datum
Zagreb, Hrvatska, 12.05.2018

Vrsta sudjelovanja
Pozvano predavanje

Vrsta recenzije
Domaća recenzija

Ključne riječi
pharmaecology, reaction mechanism, ferrocene-nucleobases, DFT

Sažetak
Given the environmental importance of the occurrence of pharmaceuticals in (waste)waters, it is necessary to fully describe their chemical fate in the aquatic medium. Of special significance are reactions between pharmaceuticals and chlorinating species, which are frequently used for wastewater/drinking water treatment. Modern computational techniques may be used to consider all possible transformations, induced by chlorinating species, and locate degradation products related to ecotoxicological profile of the original drugs. Along with analytical methods, quantum-chemical methods represent robust machinery for determining the mechanism of chemical transformations relevant for pharmaceuticals. The use of quantum-chemical methods in the design of structures and synthesis optimization is a novel contribution to the search for biologically active organometallic derivatives of nucleobases (OrDeNs). Despite the importance and number of characterized/described OrDeNs in scientific publications, the quantum-chemical approach to the study of these compounds is missing. A thorough review of the literature, spanning from first preparation of ferrocenyl-adenine in 1980, does not reveal a single example of the use of computational methods in the study of OrDeNs. It is therefore imperative to use various theoretical models to describe the structural and electronic properties OrDeNs. According to recent (and our) experience in the application of theoretical models in the field of bioorganometallic chemistry, density functional theory (DFT) methods are the optimal choice for describing OrDeNs.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekti:
HRZZ-IP-2016-06-1137 - Kvantno-kemijski dizajn, priprava i biološka svojstva organometalnih derivata nukleobaza (OrDeN) (Vrček, Valerije, HRZZ - 2016-06) ( POIROT)

Ustanove:
Farmaceutsko-biokemijski fakultet, Zagreb

Profili:

Avatar Url Valerije Vrček (autor)

Citiraj ovu publikaciju

Vrček, Valerije
Chemical fate of pharmaceuticals and design of organometallic nucleobases – two different probes for computational methods // Computational Chemistry Day - Book of Abstracts / Babić, Darko (ur.).
Zagreb: University of Zagreb Faculty of Science, 2018. str. 5-5 (pozvano predavanje, domaća recenzija, sažetak, ostalo)
Vrček, V. (2018) Chemical fate of pharmaceuticals and design of organometallic nucleobases – two different probes for computational methods. U: Babić, D. (ur.)Computational Chemistry Day - Book of Abstracts.
@article{article, author = {Vr\v{c}ek, V.}, editor = {Babi\'{c}, D.}, year = {2018}, pages = {5-5}, keywords = {pharmaecology, reaction mechanism, ferrocene-nucleobases, DFT}, isbn = {978-953-6076-45-1}, title = {Chemical fate of pharmaceuticals and design of organometallic nucleobases – two different probes for computational methods}, keyword = {pharmaecology, reaction mechanism, ferrocene-nucleobases, DFT}, publisher = {University of Zagreb Faculty of Science}, publisherplace = {Zagreb, Hrvatska} }
@article{article, author = {Vr\v{c}ek, V.}, editor = {Babi\'{c}, D.}, year = {2018}, pages = {5-5}, keywords = {pharmaecology, reaction mechanism, ferrocene-nucleobases, DFT}, isbn = {978-953-6076-45-1}, title = {Chemical fate of pharmaceuticals and design of organometallic nucleobases – two different probes for computational methods}, keyword = {pharmaecology, reaction mechanism, ferrocene-nucleobases, DFT}, publisher = {University of Zagreb Faculty of Science}, publisherplace = {Zagreb, Hrvatska} }




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