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
Amin F. Ibrahim M.A.A. Rizwan-ul-Hasan S. Khaliq S. Gabr G.A. Muhammad Khan A. Sidhom P.A. Tikmani P. Shawky A.M. Ahmad S. Abidi S.H.
December 2022MDPI
Molecules
2022#27Issue 24
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.
anxiety , depression , molecular docking and dynamics , murine model , natural compounds , serotonin receptors
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Department of Biological and Biomedical Sciences, Aga Khan University, Karachi, 74800, Pakistan
Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, 61519, Egypt
School of Health Sciences, University of KwaZulu-Natal, Durban, Westville, 4000, South Africa
Department of Computer Science, DHA Suffa University, Karachi, 75500, Pakistan
Department of Biochemistry, Federal Urdu University of Arts, Science and Technology, Karachi, 75300, Pakistan
Department of Pharmacology and Toxicology, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj, 11942, Saudi Arabia
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tanta University, Tanta, 31527, Egypt
Science and Technology Unit (STU), Umm Al-Qura University, Makkah, 21955, Saudi Arabia
Department of Biomedical Sciences, Nazarbayev University School of Medicine, Nur-Sultan, 010000, Kazakhstan
Department of Biological and Biomedical Sciences
Computational Chemistry Laboratory
School of Health Sciences
Department of Computer Science
Department of Biochemistry
Department of Pharmacology and Toxicology
Department of Pharmaceutical Chemistry
Science and Technology Unit (STU)
Department of Biomedical Sciences
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