Identification of Small Molecular Chaperones Binding P23H Mutant Opsin through an In Silico Structure-Based Approach
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F22%3A43925840" target="_blank" >RIV/60461373:22310/22:43925840 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jcim.2c01040" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jcim.2c01040</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jcim.2c01040" target="_blank" >10.1021/acs.jcim.2c01040</a>
Alternative languages
Result language
angličtina
Original language name
Identification of Small Molecular Chaperones Binding P23H Mutant Opsin through an In Silico Structure-Based Approach
Original language description
N-terminal P23H opsin mutation accounts for most of retinitis pigmentosa (RP) cases. P23H functions and folding can be rescued by small chaperone ligands, which contributes to validate mutant opsin as a suitable target for pharmacological treatment of RP. However, the lack of structural details on P23H mutant opsin strongly impairs drug design, and new chemotypes of effective chaperones of P23H opsin are in high demand. Here, a computational-boosted workflow combining homology modeling with molecular dynamics (MD) simulations and virtual screening was used to select putative P23H opsin chaperones among different libraries through a structure-based approach. In vitro studies corroborated the reliability of the structural model generated in this work and identified a number of novel chemotypes of safe and effective chaperones able to promote P23H opsin trafficking to the outer cell membrane.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Information and Modeling
ISSN
1549-9596
e-ISSN
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Volume of the periodical
62
Issue of the periodical within the volume
neuveden
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
"5794−5805"
UT code for WoS article
000885510600001
EID of the result in the Scopus database
2-s2.0-85141958675