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Probing natural molecules with PPAR-γ to reveal potent agonist against Cancer
Špaková, Adriána
;
Pankaj, Vaishali
;
Bhogal, Inderjeet
;
Roy, Sudeep
The work focuses on searching for a molecule with potential agonistic properties against cancer. Molecules from six databases were screened and docked to peroxisome proliferatoractivated receptor gamma (PPAR-𝛾) by using computer aided drug design approach. Hits underwent further exploration, including dynamic simulation and safety verification. Piperlongumine - naturally occurring small molecule, derived from long pepper (Piper longum) showed after comparison with standards Troglitazone and Rosiglitazone promising results.
Detailed record
Probing natural molecules with PPAR- to reveal potent agonist against Cancer
Špaková, Adriána
;
Bhogal, Inderjeet
(referee) ;
Roy, Sudeep
(advisor)
Práca sa zaoberá hľadaním prírodnej molekuly s potenciálnymi agonistickými vlastnosťami proti rakovine. Cieľom práce bolo predovšetkým pochopiť súvislosť medzi receptorom PPAR- a rakovinou. Následne boli molekuly zo šiestich databáz virtuálne skrínované a dokované k nukleárnemu receptoru PPAR- za využitia počítačom podporovaného dizajnu liečiv. Najlepšie molekuly podstúpili ďalšie preskúmanie, vrátane dynamickej simulácie a štúdie viazania voľnej energie. Overenie bezpečnosti najlepších molekúl bolo vykonané predikčnými modelmi ADMET. Dôležitou súčasťou práce bolo porovnanie novoobjavených molekúl disponujúcich agonistickými vlastnosťami proti rakovine s už známymi na trhu. Konkrétne Troglitazón a Rosiglitazón slúžili ako štandardy, ktoré sa vyznačujú vysokou afinitou k receptoru PPAR- a prejavili antineoplastické účinky v rôznych ľudských malígnych nádoroch, vrátane rakoviny prsníka, hrubého čreva a pankreasu. Na druhej strane, tieto dve syntetické molekuly čelia varovaniu zo strany FDA (Úrad pre potraviny a liečivá) v dôsledku ich nepriaznivých vedľajších účinkov. V rámci práce sa podarilo objaviť prírodné molekuly, ktoré vykázali lepšie vlastnosti ako aktuálne štandardy. Tieto sľubné výsledky si zaslúžia ďalšiu pozornosť. Jedna z molekúl by mohla potenciálne viesť k vývoju nového lieku.
Detailed record
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