期刊
MOLECULES
卷 27, 期 24, 页码 -出版社
MDPI
DOI: 10.3390/molecules27248658
关键词
depression; anxiety; natural compounds; molecular docking and dynamics; serotonin receptors; murine model
资金
- Science and Technology Development Fund (STDF) of Egypt [5480, 7972]
- Nazarbayev University
- NRPU at FUUAST [3941]
- HEC at AKU [9447]
- Umm Al-Qura University [22UQU4331174DSR40]
This study evaluated the binding affinity of apigenin and safranal with 5HT1AR/5HT2AR and their therapeutic effects on depressive and anxious behavior. The results showed that apigenin had superior interacting capacity with 5HT1A/5HT2A receptors compared to safranal, and both compounds effectively reduced depressive/anxiety symptoms in rodents.
Background: The current study utilizes in silico molecular docking/molecular dynamics to evaluate the binding affinity of apigenin and safranal with 5HT1AR/5HT2AR, followed by assessment of in vivo effects of these compounds on depressive and anxious behavior. Methods: The docking between apigenin and safranal and the 5HT1A and 5HT2A receptors was performed utilizing AutoDock Vina software, while MD and protein-lipid molecular dynamics simulations were executed by AMBER16 software. For in vivo analysis, healthy control (HC), disease control (DC), fluoxetine-, and apigenin-safranal-treated rats were tested for changes in depression and anxiety using the forced swim test (FST) and the elevated plus-maze test (EPMT), respectively. Results: The binding affinity estimations identified the superior interacting capacity of apigenin over safranal for 5HT1A/5HT2A receptors over 200 ns MD simulations. Both compounds exhibit oral bioavailability and absorbance. In the rodent model, there was a significant increase in the overall mobility time in the FST, while in the EPMT, there was a decrease in latency and an increase in the number of entries for the treated and HC rats compared with the DC rats, suggesting a reduction in depressive/anxiety symptoms after treatment. Conclusions: Our analyses suggest apigenin and safranal as prospective medication options to treat depression and anxiety.
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