By: Fayaz Asad, Mamoona Bibi, Vasila Sharipova, Nodira Rakhimova, Sarir Ahmad, Imtiaz Ahamd, Sajid Ali
Keywords: Eichhornia crassipes, molecular docking, molecular dynamics simulations, pharmacological potential, muscle relaxant, sedative activities.
DOI : 10.36721/PJPS.2025.38.4.REG.14078.1
Abstract: This study aims to investigate the therapeutic properties of Eichhornia crassipes (Mart.) Solms, demonstrating its sedative and muscle relaxant capabilities. It examines molecular dynamics simulations, docking investigations, in silico screening and molecular interactions. The study revealed that there are differences in the responses of muscle relaxant activity to several extracts, highlighting the intricate connection between dose and effects. The E. crassipes did not exhibit considerable muscle relaxant action. Additionally, the study showed that E. crassipes had dose-dependent sedative effects, underscoring the plant's potential for targeted sedative uses and the management of stress-induced sleep disturbances. According computational studies, E. crassipes interacts with the COX-1 and COX-2 proteins. Orientin is a promising chemical since it has strong docking scores against both proteins. The possible sedative properties of E. crassipes compounds are further explained by intricate amino acid interactions. The constant B-factor and RMS scores, together with the examination of eigenvalues and covariance matrices, validate the simulations' dependability in confirming the binding stability found in docking experiments. Further research is needed to explore the potential muscle relaxant properties and this could lead to new opportunities for investigating herbal medicine in the future.
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