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master's thesis
Mehanizam oksidacije atoma dušika hipokloritnom kiselinom u strukturama odabranih psihofarmaka. Kvantno-kemijska studija
Zagreb: University of Zagreb, Faculty of Pharmacy and Biochemistry, 2021. urn:nbn:hr:163:930999
Vrsaljko, Marija
University of Zagreb
Faculty of Pharmacy and Biochemistry
Department of analytical chemistry

Institutional repository: Repository of Faculty of Pharmacy and Biochemistry University of Zagreb

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Vrsaljko, M. (2021). Mehanizam oksidacije atoma dušika hipokloritnom kiselinom u strukturama odabranih psihofarmaka. Kvantno-kemijska studija (Master's thesis). Zagreb: University of Zagreb, Faculty of Pharmacy and Biochemistry. Retrieved from https://urn.nsk.hr/urn:nbn:hr:163:930999

Vrsaljko, Marija. "Mehanizam oksidacije atoma dušika hipokloritnom kiselinom u strukturama odabranih psihofarmaka. Kvantno-kemijska studija." Master's thesis, University of Zagreb, Faculty of Pharmacy and Biochemistry, 2021. https://urn.nsk.hr/urn:nbn:hr:163:930999

Vrsaljko, Marija. "Mehanizam oksidacije atoma dušika hipokloritnom kiselinom u strukturama odabranih psihofarmaka. Kvantno-kemijska studija." Master's thesis, University of Zagreb, Faculty of Pharmacy and Biochemistry, 2021. https://urn.nsk.hr/urn:nbn:hr:163:930999

Vrsaljko, M. (2021). 'Mehanizam oksidacije atoma dušika hipokloritnom kiselinom u strukturama odabranih psihofarmaka. Kvantno-kemijska studija', Master's thesis, University of Zagreb, Faculty of Pharmacy and Biochemistry, accessed 26 December 2024, https://urn.nsk.hr/urn:nbn:hr:163:930999

Vrsaljko M. Mehanizam oksidacije atoma dušika hipokloritnom kiselinom u strukturama odabranih psihofarmaka. Kvantno-kemijska studija [Master's thesis]. Zagreb: University of Zagreb, Faculty of Pharmacy and Biochemistry; 2021 [cited 2024 December 26] Available at: https://urn.nsk.hr/urn:nbn:hr:163:930999

M. Vrsaljko, "Mehanizam oksidacije atoma dušika hipokloritnom kiselinom u strukturama odabranih psihofarmaka. Kvantno-kemijska studija", Master's thesis, University of Zagreb, Faculty of Pharmacy and Biochemistry, Zagreb, 2021. Available at: https://urn.nsk.hr/urn:nbn:hr:163:930999

Metadata
TitleMehanizam oksidacije atoma dušika hipokloritnom kiselinom u strukturama odabranih psihofarmaka. Kvantno-kemijska studija
Title (english)Oxidation mechanism of nitrogen atoms by hypochlorous acid in structures of chosen psychofarmaceuticals
AuthorMarija Vrsaljko
MentorDavor Šakić (mentor)
Committee memberDavor Šakić (predsjednik povjerenstva)
Committee memberMarijan Marijan (član povjerenstva)
MBZ: 335524
Committee memberHrvoje Rimac (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Pharmacy and Biochemistry
(Department of analytical chemistry)
Zagreb
Defense date and country2021-09-29, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Chemistry
Analytic Chemistry
Abstract
Psihofarmaci su široko korišteni lijekovi zbog velike prevalencije mentalnih bolesti među stanovništvom. Upotreba ovih lijekova najčešće je kronična, a simptomi bolesti se javljaju relativno rano, što znači da je većina pacijenata na terapiji od mlađe odrasle dobi Zbog relativno široke upotrebe, ovi lijekovi mogu se naći otpadnim vodama gdje dolaze u doticaj s hipokloritnom kiselinom, glavnim agensom za pročišćavanje otpadnih voda metodom kloriranja. Također, hipokloritna kiselina stvara se i u organizmu utjecajem enzima iz porodice hemperoksidaza, poglavito mijeloperoksidaze, najčešće pri određenim patološkim stanjima. U organizmu sudjeluje u tvorbi slobodnih radikala reakcijama s različitim endomolekulama te posljedično uzrokovanju oksidativnog stresa. Pažnja je usmjerena na supstituirani i nesupstituirani piperazinski i piperidinski prsten kao dijelove strukture odabranih psihofarmaka: aripiprazola i haloperidola. Računato je koji su produkti vjerojatniji s obzirom da energetske barijere procesa. Rezultati dobiveni u ovome radu pokazali su da se hipokloritna kiselina u reakcijama s navedenim strukturama u okolišu bez otapala ponaša kao donor kloridne, ali i hidroksilne skupine, stvarajući N-okside, N-kloride, N-hidrokside, C-kloride i C-hidrokside. Mehanizmi ovih reakcija proučavani su kvantno-kemijskim modelima kojima su se računale energije produkata, prijelaznih stanja te reaktanata, dok su se strukture optimizirale na B3LYP funkcionalu u kombinaciji s 6-31/G(d) baznim skupom.
Abstract (english)
Due to the high prevalence of mental illness among the population, psychopharmaceutical drugs are widely used. These drugs are most often used to treat chronic illnesses, with the symptoms appearing relatively early. This results in most patients starting treatment as young adults. As a result of the wide usage, these drugs can be found in wastewater where they could potentially react with hypochlorous acid, a commonly used agent for disinfecting wastewater by chlorination. Hypochlorous acid is also formed in the body by enzymes from the hemperoxidase family, especially myeloperoxidase, most often in certain pathological conditions. It participates in the formation of free radicals by reactions with various endomolecules and consequently causes oxidative stress. This paper focused on the substituted and unsubstituted piperazine and piperidine ring as parts of the structure of selected psychopharmaceuticals: aripiprazole and haloperidol. It was calculated which products are more likely given the kinetic and thermodynamic properties of the reactions. The results obtained in this work showed that hypochlorous acid in reactions with these structures in a solvent-free environment acts as a donor of chloride and hydroxyl groups, forming N-oxides, N-chlorides, N-hydroxides, C-chlorides, and C-hydroxides. The mechanisms of these reactions were studied by quantum chemical models that calculated the energies of the reactants, transition states, and products. Structures were optimized with the B3LYP functional in combination with the 6-31/G(d) basis set.
Keywords
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:163:930999
Study programmeTitle: Pharmacy
Study programme type: university
Study level: integrated undergraduate and graduate
Academic / professional title: magistar/magistra farmacije (magistar/magistra farmacije)
Type of resourceText
File originBorn digital
Access conditionsOpen access
Terms of useLicence In copyright icon
Created on2022-03-28 12:44:27