Abstract
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.
Funder
Science and Technology Development Fund (STDF) of Egypt
Social Policy grant from Nazarbayev University
NRPU
HEC
Deanship of Scientific Research
Subject
Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science
Reference100 articles.
1. Mental health: A world of depression;Smith;Nature,2014
2. American Psychiatric Association (2013). Diagnostic and Statistical Manual of Mental Disorders (DSM-5®), American Psychiatric Pub.
3. Kandel, E.R., Schwartz, J.H., Jessell, T.M., Siguelbaum, S.A., and Hudspeth, A.J. (2013). Principles of Neural Science, McGraw-Hill.
4. Targeting the 5-HT system: Potential side effects;Hoyer;Neuropharmacology,2020
5. The therapeutic role of 5-HT1A and 5-HT2A receptors in depression;Celada;J. Psychiatry Neurosci.,2004
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