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Vrednotenje dražilnega in senzibilacijskega potenciala izbranih dišav in produktov njihove avtooksidacije in silico : univerzitetni študijski program Kozmetologija
ID Pikl, Katja (Author), ID Jakopin, Žiga (Mentor) More about this mentor... This link opens in a new window

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Abstract
Z razvojem kozmetične industrije je potrošnikuna voljo vse več kozmetičnih izdelkov. Dodane dišave so eden od glavnih dejavnikov, ki bodo kupca pritegnile k nakupu izdelka, hkrati pa so dišave sestavine kozmetičnih izdelkov, ki najpogosteje povzročajo draženje kože in preobčutljivostne reakcije. V diplomski nalogi smo pod drobnogled vzeli 8 dišav, ki se pogosto nahajajo v kozmetičnih izdelkih, ter njihove avtooksidacijske produkte, ki imajo še večji potencial za povzročitev alergijskih reakcij kot čista dišava, ki ne vsebuje primesi in avtooksidacijskih produktov. Metode in silico predstavljajo alternativno metodo testom in vivo na živalih, ki toksikološki profil snovi napovedujejo na podlagi njihovih fizikalno-kemijskih lastnosti ter strukturnih alarmov in predpostavljajo, da imajo podobne spojine tudi podobno delovanje. Za napoved dražilnega in senzibilizacijskega potenciala izbranih dišav in njihovih produktov avtooksidacije smo uporabili tri računalniške programe: Toxtree, VegaNIC in Derek Nexus. Napovedi za posamezno dišavo smo primerjali z že znanimi rezultati testov in vivo na ljudeh in živalih in na podlagi njih ocenili napovedno moč programov. Pri napovedi draženja kože sta si programa Toxtree in Derek Nexus skoraj pri vseh napovedih nasprotovala, po pregledu literaturnih podakov pa smo pravilnejšo napoved pripisali programu Derek Nexus. Pri napovedi senzibilizacijskega potenciala so bili vsi trije programi enotnejši. Usklajene in pravilne napovedi so podali za geraniol, heksilcinamal in butilfenilmetilpropional (BMHCA), medtem ko so alfa-izometiliononu napovedali alergeni potencial, česar po pregledu že opravljenih študij na ljudeh in živalih nismo mogli potrditi. V strukturi linaloola, citronelola in limonena Toxtree ni zaznal strukturnih alarmov za senzibilizacijo kože, medtem ko sta jih ostala dva programa označila kot kožne senzibilizatorje. Večina študij in vivo čistemu linaloolu, limonenu in citronelolu ne pripisuje senzibilizacijskega potenciala ali pa je le-ta zelo nizek, medtem ko oksidirane oblike senzibilizirajo kožo. Zaključimo lahko, da imata programa Derek Nexus in VegaNIC pri napovedovanju dražilnega in senzibilizacijskega potenciala večjo napovedno moč v primerjavi s programom Toxtree. Metode in silico predstavljajo dobro alternativno metodo, s katero bi se lahko izognili dolgotrajnim, dragim in etično spornim testom in vivo, vendar bo na tem področju potreben še velik napredek, predvsem v smislu dopolnjevanja podatkovnih baz in nadgrajevanja modelov QSAR.

Language:Slovenian
Keywords:avtooksidacijski produkti, draženje kože, senzibilizacija kože, metode in silico
Work type:Bachelor thesis/paper (mb11)
Typology:2.11 - Undergraduate Thesis
Organization:FFA - Faculty of Pharmacy
Year:2018
Publisher:[K. Pikl]
Number of pages:57 f.
UDC:664.5+665.58(043.2)
COBISS.SI-ID:4570737 This link opens in a new window
Publication date in RUL:09.09.2020
Views:316
Downloads:66
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Secondary language

Language:English
Title:In silico evaluation of irritation and sensitization potential of selected fragrances and their autooxidation products
Abstract:
With the development of cosmetic industry new products arrive to the market on a daily basis. Added fragrances are one of the main reasons why a customer will buy the product, but at the same time, these fragrances may cause irritation of the skin and hypersensitivity reactions. In this research, we focused on 8 fragrances that can be found in cosmetic products and their autoxidation products, which have even greater potential for causing allergic reactions than the pure fragrance which does not contain impurities and autoxidation products. In silico methods are new alternative methods to previous in vivo tests on animals, which determine the toxicological profile of substances based on their physico-chemical properties and structural alerts and presume that similar chemical compounds exhibit similar activity. We used three computer programs to predict irritation and sensitization potential of selected fragrances: Toxtree, Derek Nexus and VegaNIC. We compared the obtained predictions with results obtained from in vivo studies on humans and animals, which helped us to estimate predictive strength of used programs. When predicting skin irritation, the programs Toxtree and Derek Nexus showed contradictory results, however after examining the literature, we determined that Derek Nexus prediction is in fact more accurate. The programs seemed to give more consistent results when predicting sensitization potential. The programs showed unanimous and also accurate predictions for geraniol, hexylcinnamal in butylphenylmethylpropional (BMHCA), while alpha-isomehylionone was predicted sensitization potential, which is not in line with results obtained in studies on animals and humans. In structures of linalool, citronellol and limonene Toxtree did not find structural alerts for skin sensitization while the other two programs classified them as a skin sensitizers. Most in vivo studies identified pure linalool, citronellol and limonene either as weak or non-sensitizers while their oxidation products were skin sensitizers. Furthermore, it is hard to determine which computer program has a more accurate predictive power due to the contradicting results compared to those obtained from the in vivo studies. Nevertheless, Derek Nexus and VegaNIC show a greater predicting power compared to that of Toxtree. In silico methods are a good alternative for avoiding time-consuming, expensive and unethical in vivo tests, however, a lot more has to be done, especially in terms of building databases and improvement of QSAR models.

Keywords:fragrances, autoxidation products, skin irritation, skin sensitization, in silico methods

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