Computational Insights into the Interaction of Silver Nanoparticles from Mimosa pudica linnaeus with Tumor Necrosis Factor-α and Heat Shock Protein 60: An In-Silico Approach

Abstract

Mimosa pudica linnaeus has been recognised for its diverse range of bioactive compounds, with antibacterial, anti-inflammatory, hepatoprotective, and antiparasitic effects. This study aims to investigate the inhibitory potential of bioactive compounds from Mimosa pudica linnaeus against Blastocystis sp., TNF-α, and HSP60 using an in-silico method. The analysis involved predicting biological activity using PASS, evaluating drug-likeness according to Lipinski’s Rule of Five, and assessing the ADME properties and toxicity profiles of Mimosa pudica linnaeus phytochemicals. The PASS analysis showed that Apigenin, p-Hydroxybenzoic acid, Quercetin, and Naringenin had the highest probability of activity across various categories. Among the 18 compounds analysed, 13 met all Lipinski’s criteria, while 17 showed high gastrointestinal absorption. However, 9 compounds exhibited high toxicity effects. Molecular docking analysis revealed that Jasmonic acid, Naringenin, and Monoamidomalonic acid exhibited lower binding affinities than metronidazole (a standard drug) against Blastocystis sp. Luteolin and Naringenin also showed potential as competitive inhibitors of TNF-α. However, 4-(2-phenylethyl) phenol and Fisetin showed the lowest binding affinity scores of -7.47 and -7.75 kcal/mol, respectively, against HSP60. Molecular docking results showed that the ligands interacted with the target proteins via hydrophobic and hydrogen-bond interactions, suggesting the formation of stable protein-ligand complexes. These results show that bioactive compounds of Mimosa pudica linnaeus have potential as therapeutic candidates with promising anti-inflammatory properties.