| dc.description.abstract | Pulmonary sepsis is a severe systemic inflammatory condition with potentially fatal outcomes, necessitating an effective therapeutic approach. This study aimed to evaluate the anti-inflammatory potential of the nanoherbal formulation derived from Söfö-Söfö leaves (Adenostemma lavenia) through an in silico approach. A total of 38 bioactive compounds were identified and screened based on pharmacokinetic parameters, toxicity profiles, and molecular interactions with three key inflammatory target proteins: Activated Protein C (APC), C-Reactive Protein (CRP), and Interleukin-6 Receptor (IL-6). The prediction of drug-likeness and biological activity revealed several compounds, such as stigmasterol and N-benzoyl-L-phenylalaninol, with strong anti-inflammatory potential. ADMET profiling demonstrated that most compounds possessed favorable pharmacokinetic and safety characteristics. Molecular docking analysis indicated stable binding affinities between the selected compounds and all target proteins. Subsequently, Molecular Dynamics simulation of the stigmasterol–APC complex confirmed the stability of the interaction based on Root-Mean-Square Deviation (RMSD), radius of gyration, hydrogen bond count, and binding energy profile analyses. These findings support the potential of Adenostemma lavenia nanoherbal as a promising natural anti-inflammatory agent for the treatment of pulmonary sepsis. | en_US |
