Mechanistic insights into the interaction of anxiolytic drugs with human serum albumin in a ternary system utilizing spectroscopic and molecular modeling approaches.
Buspirone
Human serum albumin
Interaction
Molecular docking
Sertraline
Spectroscopy
Journal
Scientific reports
ISSN: 2045-2322
Titre abrégé: Sci Rep
Pays: England
ID NLM: 101563288
Informations de publication
Date de publication:
26 Oct 2024
26 Oct 2024
Historique:
received:
10
07
2024
accepted:
15
10
2024
medline:
27
10
2024
pubmed:
27
10
2024
entrez:
27
10
2024
Statut:
epublish
Résumé
In recent years, buspirone has been co-administered with sertraline to resolve sexual disorders caused by sertraline. Therefore, the present study was conducted to investigate the interaction effect of two antidepressants and anxiolytic drugs, sertraline and buspirone, on human serum albumin (HSA) using spectroscopic and molecular docking techniques. Fluorescence emission spectroscopy and molecular docking were used to calculate the binding affinity and determine the best binding sites for these two drugs. Additionally, UV-visible and circular dichroism spectroscopy were performed to investigate the effect of these drugs on the conformational changes of HSA. The results showed that both drugs have a strong ability to quench the fluorescence of HSA through a static mechanism, and cause structural changes in HSA. It was also found that binding of sertraline and buspirone to HSA is spontaneous (ΔG° <) and hydrophobic interactions, van der Waals forces and hydrogen bonds play a significant role in these interactions in the ternary system. In addition, molecular docking data showed that both drugs bind with high affinity to the Trp residue in subdomain IIA. The binding constants (K
Identifiants
pubmed: 39461990
doi: 10.1038/s41598-024-76544-1
pii: 10.1038/s41598-024-76544-1
doi:
Substances chimiques
Anti-Anxiety Agents
0
Serum Albumin, Human
ZIF514RVZR
Sertraline
QUC7NX6WMB
Buspirone
TK65WKS8HL
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
25480Informations de copyright
© 2024. The Author(s).
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