Uyi M Ogbeide
Courage Imoukhuede
For correspondence:- Uyi Ogbeide Email: uyi.ogbeide@uniben.edu Tel: +2347038058676
Citation: Ogbeide UM.Imoukhuede C. In silico evaluation of the antipsychotic potential of phytoconstituents from Cymbopogon citratus and Rauwolfia vomitoria. J Sci Pract Pharm 2024; 11(1):556-567 doi:
© 2024 The author(s).
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Introduction: Antipsychotic medications are essential in managing schizophrenia and bipolar disorder. However, current therapies often fail to adequately address negative symptoms and cognitive deficits, necessitating the exploration of new treatment candidates. Purpose: This study aims to evaluate the antipsychotic potential of phytoconstituents from Cymbopogon citratus and Rauwolfia vomitoria using in silico approaches Methods: Phytoconstituents of the two plants and standard reference drugs were retrieved in structure data file (SDF) format from PubChem and subjected to molecular docking using Maestro 12.8 against target receptors; dopamine D2 (PDB ID: 7DFP) and serotonin 5-HT2A (PDB ID: 7VOE). Pharmacokinetic and toxicity properties of promising ligands were assessed using SwissADME and ProTox-II webserver respectively. Results: Rauwolfia vomitoria compounds including CID 1548910, 73073, 44592554, 445154 demonstrated strong binding affinity to the serotonin 5-HT2A receptor, with some outperforming standard antipsychotic drugs. Conversely, Compounds of Cymbopogon citratus including CID 87839, 7462 exhibited potent binding to the dopamine D2 receptor, with selected compounds exceeding the binding affinity of known antipsychotics. ADMET profiles revealed favorable pharmacokinetic and toxicity parameters for most of the tested compounds. Conclusion: This study suggests that Compounds from Rauwolfia vomitoria and Cymbopogon citratus with CID: 73073, 445154, 158910, 87839 and others contain promising sources of novel antipsychotic agents. Further in vitro and in vivo investigations, including molecular dynamics simulations, are recommended to validate these findings and support the development of safer and more effective treatments for psychotic disorders.
