Neuropharmacological assessment and identification of possible lead compound (apomorphine) from Hygrophila spinosa through in-vivo and in-silico approaches

Abstract

The aim of this research is to examine possible neurological activity of methanol, ethyl acetate, and aqueous extracts of Hygrophila spinosa and identify possible lead compounds through in silico analysis. In vivo, neuropharmacological activity was evaluated by using four distinct neuropharmacological assessment assays. Previously reported GC-MS data and earlier literature were utilized to identify the phytochemicals present in Hygrophila spinosa. Computational studies notably molecular docking and molecular dynamic simulations were conducted with responsible receptors to assess the stability of the best interacting compound. Pharmacokinetics properties like absorption, distribution, metabolism, excretion, and toxicity were considered to evaluate the drug likeliness properties of the identified compounds. All the in vivo results support the notion that different extracts (methanol, ethyl acetate, and aqueous) of Hygrophila spinosa have significant (*p = 0.05) sedative-hypnotic, anxiolytic, and anti-depressant activity. Among all the extracts, specifically methanol extracts of Hygrophila spinosa (MHS 400 mg/kg.b.w.) showed better sedative, anxiolytic and antidepressant activity than aqueous and ethyl acetate extracts. In silico molecular docking analysis revealed that among 53 compounds 7 compounds showed good binding affinities and one compound, namely apomorphine (CID: 6005), surprisingly showed promising binding affinity to all the receptors . An analysis of molecular dynamics simulations confirmed that apomorphine (CID: 6005) had a high level of stability at the protein binding site. Evidence suggests that Hygrophila spinosa has significant sedative, anxiolytic, and antidepressant activity. In silico analysis revealed that a particular compound (apomorphine) is responsible for this action. Further research is required in order to establish apomorphine as a drug for anxiety, depression, and sleep disorders.

Communicated by Ramaswamy H. Sarma

Keywords:

• Hygrophila spinosa
• neuropharmacology
• apomorphine
• molecular docking
• molecular dynamic simulation

Acknowledgments

The Jahangirnagar University Savar Dhaka Bangladesh. and the Department of Pharmacy at Jashore University of Science and Technology Jashore-7408 Bangladesh for providing the experimental animals and required laboratory facilities respectively are gratefully acknowledged by the authors. They also acknowledge the National Herbarium in Mirpur Dhaka for helping to identify the plant sample.

Data availability

It is only the summary of the data that is reported in this article. In case of reasonable request datasets are available from the corresponding author.

Disclosure statement

No potential conflict of interest was reported by the author(s)

Ethical approval

Ethical Review Committee Faculty of Biological Science and Technology Jashore University of Science and Technology Jashore-7408 Bangladesh approved the protocols for the in vivo study and all experiments were carried out in accordance with their directives.

Author’s contribution

Mohammad Jashim Uddin: Conceptualization; Supervision; Methodology; Experimentation; Investigation; Writing (original draft); Sayeman Islam Niloy: In-vivo experimentation; Investigation; Literature review; Statistical analysis; Writing (original draft). Md. Aktaruzzaman: Literature review; Data analysis; Computational analysis (Molecular docking); Writing (draft). Enamul Kabir Talukder: Computational analysis (Molecular Dynamics Simulation and result analysis) Rodent handling. Dr. Md. Mashiar Rahman: Investigation; Visualization; Writing (review and editing). Raihan Rahman Imon: Computational analysis (ADME and Toxicity analysis); Rodent handling. A. F. M. Shahab Uddin: Molecular dynamic simulation. Dr. Md. Ziaul Amin: Visualization; Writing (review and editing).

Additional information

Funding

According to the author(s) this work was not funded.