The QSPR/QSAR approach for the prediction of properties of fullerene derivatives
Date
2011-07-27
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
Peale süsiniknanoosakeste avastamist on selgunud, et nende süntees, analüüs ja
omaduste määramine on päris keeruline. Selleks, et vähendada eksperimentaalse
töö mahtu, on kasutatud mitmeid arvutustehnikaid nende ühendite omaduste ennustamiseks.
Käesolevas doktoritöös on testitud QSPR/QSAR meetodite rakendatavust
süsiniknanoosakeste füüsikaliste ja keemiliste omaduste ja bioloogiliste
aktiivsuste ennustamiseks.
Sissejuhatus ja kirjanduse ülevaade annavad lühikese kokkuvõtte süsiniknanoosakestest,
nende olulisematest ja huvitavamatest tehnilistest ja bioloogilistest
omadustest, arvutustehnikatest ja molekulaardeskriptoritest nende omaduste
modelleerimiseks ning nende mõjust keskkonnale ja inimeste tervisele.
Doktoritöö kirjeldab järgmiste omaduste modelleerimist: polüaromaatsete
süsivesinike ja C60 fullereeni lahustuvus n-heptaanis ja 1-oktanoolis, polüaromaatsete
süsivesinike ja fullereenide polariseeritavus, HIV-1 proteaasi inhibeerimine
asendatud C60 fullereeni derivaatide poolt, ning fibrillaarse amüloidi
tekkimise inhibeerimine. Kõikide nende omaduste jaoks loodi hea ennustusvõimega
mudelid. Need mudelid võivad olla kasulikud tuntud ühendite omaduste
ennustamiseks, mille kohta puuduvad veel eksperimentaalsed andmed või
isegi rakendada ühenditele mida pole kunagi sünteesitud, kuid mis võivad
omada kasulike ja huvipakkuvaid omadusi või aktiivsusi.
Since the discovery of the carbon nanostructures, their synthesis, analysis and property determination proved to be a rather difficult task. In order to make easier the experimental work, many computational techniques have been used to predict the properties of these compounds. In the current thesis the applicability of QSPR/QSAR computational approach in predicting the physico-chemical properties and biological activities of carbon nanostructures has been tested. The introduction and literature overview parts make a short synopsis about: what are carbon nanostructures, what interesting technical and biological properties these compounds have, the computational techniques and the descriptors that have been used to model their properties and which are the effects of carbon nanostructures on environment and human health. In the thesis the following properties have been modeled: the solubility of Polyaromatic Hydrocarbons and C60 fullerene in n-heptane and 1 octanol, the polarizability of Polyaromatic Hydrocarbons and fullerenes, the HIV protease inhibition by the substituted C60 fullerenes and the inhibition of amyloid fibril formation. For all the above mentioned properties, models with good predictive power have been obtained. These models could be useful tools in predicting these properties for structures for which experimental data is not available or even for structures that have not been synthesized yet but are supposed to have interesting properties or activity in the fields for which the models have been developed.
Since the discovery of the carbon nanostructures, their synthesis, analysis and property determination proved to be a rather difficult task. In order to make easier the experimental work, many computational techniques have been used to predict the properties of these compounds. In the current thesis the applicability of QSPR/QSAR computational approach in predicting the physico-chemical properties and biological activities of carbon nanostructures has been tested. The introduction and literature overview parts make a short synopsis about: what are carbon nanostructures, what interesting technical and biological properties these compounds have, the computational techniques and the descriptors that have been used to model their properties and which are the effects of carbon nanostructures on environment and human health. In the thesis the following properties have been modeled: the solubility of Polyaromatic Hydrocarbons and C60 fullerene in n-heptane and 1 octanol, the polarizability of Polyaromatic Hydrocarbons and fullerenes, the HIV protease inhibition by the substituted C60 fullerenes and the inhibition of amyloid fibril formation. For all the above mentioned properties, models with good predictive power have been obtained. These models could be useful tools in predicting these properties for structures for which experimental data is not available or even for structures that have not been synthesized yet but are supposed to have interesting properties or activity in the fields for which the models have been developed.
Description
Väitekirja elektrooniline versioon ei sisalda publikatsioone.
Keywords
nanostruktuurid, süsinik, füüsikalised omadused, keemilised omadused, bioaktiivsus, QSAR, QSPR, nanostructures, carbon, physical properties, chemical properties, bioactivity