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Computational study of drugs targeting nuclear receptors
ID
Kenda, Maša
(
Avtor
),
ID
Sollner Dolenc, Marija
(
Avtor
)
PDF - Predstavitvena datoteka,
prenos
(1,59 MB)
MD5: F276B508FF90EE90677292EA69B1462D
URL - Izvorni URL, za dostop obiščite
https://www.mdpi.com/1420-3049/25/7/1616
Galerija slik
Izvleček
Endocrine-disrupting chemicals have been shown to interfere with the endocrine system function at the level of hormone synthesis, transport, metabolism, binding, action, and elimination. They are associated with several health problems in humans: obesity, diabetes mellitus, infertility, impaired thyroid and neuroendocrine functions, neurodevelopmental problems, and cancer are among them. As drugs are chemicals humans can be frequently exposed to for longer periods of time, special emphasis should be put on their endocrine-disrupting potential. In this study, we conducted a screen of 1046 US-approved and marketed small-molecule drugs (molecular weight between 60 and 600) for estimating their endocrine-disrupting properties. Binding affinity to 12 nuclear receptors was assessed with a molecular-docking program, Endocrine Disruptome. We identified 130 drugs with a high binding affinity to a nuclear receptor that is not their pharmacological target. In a subset of drugs with predicted high binding affinities to a nuclear receptor with Endocrine Disruptome, the positive predictive value was 0.66 when evaluated with in silico results obtained with another molecular docking program, VirtualToxLab, and 0.32 when evaluated with in vitro results from the Tox21 database. Computational screening was proven useful in prioritizing drugs for in vitro testing. We suggest that the novel interactions of drugs with nuclear receptors predicted here are further investigated.
Jezik:
Angleški jezik
Ključne besede:
endocrine-disrupting chemicals
,
drugs
,
databases
,
nuclear receptors
,
molecular docking
,
multidimensional QSAR
Vrsta gradiva:
Članek v reviji
Tipologija:
1.01 - Izvirni znanstveni članek
Organizacija:
FFA - Fakulteta za farmacijo
Status publikacije:
Objavljeno
Različica publikacije:
Objavljena publikacija
Leto izida:
2020
Št. strani:
14 str.
Številčenje:
Vol. 25, iss. 7, art. 1616
PID:
20.500.12556/RUL-133369
UDK:
615:616.4
ISSN pri članku:
1420-3049
DOI:
10.3390/molecules25071616
COBISS.SI-ID:
4896881
Datum objave v RUL:
24.11.2021
Število ogledov:
717
Število prenosov:
131
Metapodatki:
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Objavi na:
Gradivo je del revije
Naslov:
Molecules
Skrajšan naslov:
Molecules
Založnik:
MDPI
ISSN:
1420-3049
COBISS.SI-ID:
18462981
Licence
Licenca:
CC BY 4.0, Creative Commons Priznanje avtorstva 4.0 Mednarodna
Povezava:
http://creativecommons.org/licenses/by/4.0/deed.sl
Opis:
To je standardna licenca Creative Commons, ki daje uporabnikom največ možnosti za nadaljnjo uporabo dela, pri čemer morajo navesti avtorja.
Začetek licenciranja:
01.04.2020
Sekundarni jezik
Jezik:
Slovenski jezik
Ključne besede:
endokrinologija
,
zdravila
,
nuklearni receptorji
,
molekularno mapiranje
Projekti
Financer:
ARRS - Agencija za raziskovalno dejavnost Republike Slovenije
Program financ.:
Young researcher grant
Financer:
ARRS - Agencija za raziskovalno dejavnost Republike Slovenije
Številka projekta:
P1-0208
Naslov:
Farmacevtska kemija: načrtovanje, sinteza in vrednotenje učinkovin
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