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

Mohammad Jashim Uddin; Sayeman Islam Niloy; Md Aktaruzzaman; Md Enamul Kabir Talukder; Md Mashiar Rahman; Raihan Rahman Imon; A F M Shahab Uddin; Md Ziaul Amin

doi:10.1080/07391102.2024.2317974

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

J Biomol Struct Dyn. 2024 Feb 22:1-16. doi: 10.1080/07391102.2024.2317974. Online ahead of print.

Authors

Mohammad Jashim Uddin^{1

2

3}, Sayeman Islam Niloy⁴, Md Aktaruzzaman^{1

2

3}, Md Enamul Kabir Talukder⁵, Md Mashiar Rahman⁵, Raihan Rahman Imon⁵, A F M Shahab Uddin⁶, Md Ziaul Amin⁷

Affiliations

¹ Department of Pharmacy, Faculty of Biological Science and Technology, Jashore University of Science and Technology, Jashore, Bangladesh.
² Laboratory of Clinical Pharmacy and Pharmacology. Department of Pharmacy, Jashore University of Science and Technology, Jashore, Bangladesh.
³ Laboratory of Pharmaceutical Technology, Department of Pharmacy, Jashore University of Science and Technology, Jashore, Bangladesh.
⁴ Division of Gastroenterology & Hepatology, Mayo Clinic, Rochester,MN, USA.
⁵ Molecular and Cellular Biology Laboratory, Department of Genetic Engineering and Biotechnology, Jashore University of Science and Technology, Jashore, Bangladesh.
⁶ Department of Computer Science and Engineering, Jashore University of Science and Technology, Jashore, Bangladesh.
⁷ Department of Genetic Engineering and Biotechnology, Jashore University of Science and Technology, Jashore, Bangladesh.

PMID: 38385482
DOI: 10.1080/07391102.2024.2317974

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; apomorphine; molecular docking; molecular dynamic simulation; neuropharmacology.