INTERACTIONS OF APIGENIN AND SAFRANAL WITH THE 5HT1A AND 5HT2A RECEPTORS AND BEHAVIORAL EFFECTS IN DEPRESSION AND ANXIETY: A MOLECULAR DOCKING, LIPID-MEDIATED MOLECULAR DYNAMICS, AND IN VIVO ANALYSIS
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Date
2022
Authors
Amin, Faiq
Ibrahim, Mahmoud A. A.
Rizwan-ul-Hasan, Syed
Khaliq, Saima
Gabr, Gamal A.
Khan, Asra
Sidhom, Peter A.
Tikmani, Prashant
Shawky, Ahmed M.
Ahmad, Saara
Journal Title
Journal ISSN
Volume Title
Publisher
Molecules
Abstract
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.
Description
Keywords
Type of access: Open Access, depression, anxiety, natural compounds, molecular docking and dynamics, serotonin receptors, murine model
Citation
Amin, F., Ibrahim, M. a. A., Rizwan-Ul-Hasan, S., Khaliq, S., Gabr, G. A., Muhammad, N., Khan, A., Sidhom, P. A., Tikmani, P., Shawky, A., Ahmad, S., & Abidi, S. H. (2022). Interactions of Apigenin and Safranal with the 5HT1A and 5HT2A Receptors and Behavioral Effects in Depression and Anxiety: A Molecular Docking, Lipid-Mediated Molecular Dynamics, and In Vivo Analysis. Molecules, 27(24), 8658. https://doi.org/10.3390/molecules27248658