Identification of high-affinity molecules from Sesbania grandiflora as potential therapeutic agents for oral ulcers- A multi-target-directed in silico approach

Abstract

Oral ulcer, a multi-factorial ailment affecting the oral mucosa, characterized by epithelial necrosis, is the most prevalent condition among oral mucosal diseases globally. Given the polygenic etiology, the existing treatment methods primarily focus on symptomatic relief, and adverse clinical conditions are reported on long-term usage. Given the distinct benefits of natural products against multiple disease targets, the present study aimed to analyze the potential of phytochemicals of Sesbania grandiflora against oral ulcer targets, considering its traditional usage and scientific evidence for wound healing. Computer-based predictive analysis showed that, out of 74 screened compounds, 17 compounds bind to multiple targets of oral ulcer with high affinity. Among these, the compounds Sonchuionoside A, and 2-Acetylflexuosin A, mediated favorable interaction with selected targets by satisfying the pharmacological parameters. Based on the docking results, the target ITGA4 was selected further to estimate the binding stability of these compounds using molecular dynamics and binding free energy calculations, where the obtained outputs were in good agreement with the docking results. These findings highlight the therapeutic potential of Sesbania grandiflora phytochemicals in oral ulcer management, offering a computational foundation for experimental validation.