Molecular docking and molecular dynamic simulation studies to identify potential isoquinoline alkaloid derivatives against chorismate synthase of Listeria monocytogenes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F25%3A50022846" target="_blank" >RIV/62690094:18450/25:50022846 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S2950363925000468?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S2950363925000468?via%3Dihub</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.csbr.2025.100075" target="_blank" >10.1016/j.csbr.2025.100075</a>
Alternative languages
Result language
angličtina
Original language name
Molecular docking and molecular dynamic simulation studies to identify potential isoquinoline alkaloid derivatives against chorismate synthase of Listeria monocytogenes
Original language description
Listeriosis is a severe foodborne infection caused by Listeria monocytogenes, representing a major health threatparticularly to immunocompromised individuals, pregnant women, and the elderly. Owing to the bacterium’scapacity for biofilm formation and its growing resistance to conventional antibiotics, the identification of noveltherapeutic targets has become imperative. The shikimate pathway of L. monocytogenes, which is essential for thebiosynthesis of aromatic amino acids and other metabolites required for bacterial viability, involves the keyenzyme chorismate synthase (LmCS). In the present study, this enzyme was investigated as a potential drugtarget. Through a comprehensive in silico approach encompassing pharmacophore modeling, virtual screening,molecular docking, ADME profiling, and molecular dynamics (MD) simulations, three natural compounds—Comp_38, Comp_98, and Comp_350—were identified as potential LmCS inhibitors. ADMET analysesconfirmed favorable pharmacokinetic profiles and drug-likeness consistent with Lipinski’s Rule of Five.Furthermore, MD simulations demonstrated the structural stability of the enzyme–ligand complexes throughoutthe simulation trajectories. Collectively, these findings highlight isoquinoline-derived compounds such asComp_38, Comp_98, and Comp_350 as promising lead candidates for the development of novel anti-listerialagents, offering a potential new avenue to combat this resilient pathogen.
Czech name
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Czech description
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Classification
Type
J<sub>ost</sub> - Miscellaneous article in a specialist periodical
CEP classification
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OECD FORD branch
10608 - Biochemistry and molecular biology
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Computational and Structural Biotechnology Reports
ISSN
2950-3639
e-ISSN
2950-3639
Volume of the periodical
2
Issue of the periodical within the volume
November
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
15
Pages from-to
"Article number: 100075"
UT code for WoS article
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EID of the result in the Scopus database
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