20.500.12556/RUL-109547 Pregled kemoinformacijskih metod za napoved metabolitov Metabolizem je proces sočasnega in usklajenega potekanja številnih večstopenjskih kemijskih reakcij v organizmu. Te reakcije so kataboličnega ali anaboličnega tipa in so med seboj povezane v značilne metabolične poti. Glavni regulatorji omenjenih reakcij so specifični encimi. Ksenobiotiki so kemijske substance zunanjega izvora, ki so prisotne v organizmu. Njihov metabolizem poteka s pomočjo specifičnih ksenobiotskih encimov in je za organizem izrednega pomena. Ena glavnih takšnih skupin encimov je družina citokromskih P450 monooksigenaz. Proces metabolizma zelo pomembno vpliva na farmakodinamske lastnosti ksenobiotikov in njihovih metabolitov, kar lahko povzroči neželene posledice. Za napovedi metaboličnih poti in prepoznavi nastalih produktov, so se razvile številne metode, ki jih delimo na teoretične in eksperimentalne. Eksperimentalne metode so osnovane na inštrumentalnih analitskih metodah, ena izmed boljših je LC-MS/MS, poznamo pa tudi druge. Služijo direktni kvantitativni in kvalitativni določitvi metabolitov v različnih bioloških vzorcih. Teoretične metode so osnovane na računalniških bazah podatkov in posebnih programskih orodjih, s katerimi napovedujemo potek metaboličnih procesov in identificiramo produkte. Omenjene metode pokrivajo različne tipe metabolizmov, večina se jih osredotoča na človeški metabolizem in delovanje človeških metaboličnih encimov. V tej diplomski nalogi so predstavljene in preizkušene prosto dostopne internetne programske opreme: BioTransformer, GLORY in KEGG Pathway Database. Vsaka izmed njih ima svoj način napovedovanja in zbiranja podatkov. Metabolism is the process of simultaneous chemical reactions happening in organisms that are of vital importance for its existence. Reactions are either catabolic or anabolic in their origin, together they form different metabolic pathways, regulated mainly by different sets of metabolic enzymes. Xenobiotic is an exogenous chemical substance that is present in the organism. Their metabolism is of crucial importance for all organisms. Regulation is made by many specific xenobiotic enzymes. Their main representatives are a family of cytochromes P450. During the process, many pharmacodynamic properties are affected, which can cause unwanted consequences. For metabolic predictions and quantification of the metabolites, many methods were developed. We can differentiate between experimental and theoretical methods. Experimental methods are based on many different analytical methods, one of the most used is LC-MS/MS. Their main objective is qualitative and quantitative determination of metabolites in different biological samples. The premises of the theoretical methods are different computational data bases combined with special programming tools, that have the capability to predict and identify metabolic pathways and their products. Many of them are based on human metabolism and human metabolic enzymes. Some of them are presented and manually tried in this work: BioTransformer, GLORY and KEGG Pathway Database. All of them have different approaches to data collection and predictions. metabolizem metabolične poti metaboliti kvantifikacija identifikacija metabolism metabolic pathways metabolites quantification identification true false false Slovenski jezik Angleški jezik Diplomsko delo/naloga 2019-09-05 13:30:17 2019-09-05 13:30:22 2022-08-21 03:42:51 0000-00-00 00:00:00 2019 0 0 0000-00-00 NiDoloceno NiDoloceno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 6323 1538314691 Korosec_Anja_-_Pregled_kemoinformacijskih_metod_za_napoved_metabolitov.pdf Korosec_Anja_-_Pregled_kemoinformacijskih_metod_za_napoved_metabolitov.pdf 1 2FBAE9E110083273498E62BC584D480E 166f38d31bb50ff527e57c38275b5a7030e7d1dfa204f481a186e0bf3059edc0 e492ae4e-a1b6-11eb-a523-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=121126 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0