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

• Published in: Journal of biomolecular structure & dynamics 2024-02, p.1-16
• Main Authors: Uddin, Mohammad Jashim, Niloy, Sayeman Islam, Aktaruzzaman, Md, Talukder, Md Enamul Kabir, Rahman, Md Mashiar, Imon, Raihan Rahman, Uddin, A F M Shahab, Amin, Md Ziaul
• Format: Article
• Language: English
• ISSN: 0739-1102; 1538-0254
• DOI: 10.1080/07391102.2024.2317974

The aim of this research is to examine possible neurological activity of methanol, ethyl acetate, and aqueous extracts of and identify possible lead compounds through in silico analysis. , 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 . 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 have significant (*  = 0.05) sedative-hypnotic, anxiolytic, and anti-depressant activity. Among all the extracts, specifically methanol extracts of (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 has significant sedative, anxiolytic, and antidepressant activity. 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.