Stigmasterol, Quercetin, and Anthocyanin in Eichhornia crassipes as Host Modulation Therapy Candidate: A Bioinformatic Approach

Host modulation therapy (HMT) is one periodontitis treatment option for patient with risk factors that have a negative impact on the host response and oral health are difficult to maintain. Despite the potential for bacterial resistance, one of the HMTs is sub-antimicrobial-dose doxycycline. Eichhornia crassipes has anti-inflammatory, antibacterial, anti-bone resorption, and proosteogenesis properties. Using bioinformatics, study the active compounds stigmasterol, quercetin, and anthocyanin in E. crassipes as an HMT candidate. Stigmasterol, quercetin, and anthocyanin were used to prepare the sample. A chemical absorption, distribution, metabolism, excretion, and toxicity (ADMET) study was performed on the compounds to assess their physicochemical characteristics, water solubility, and drug-likeness using the SWISS-ADME program. Docking simulation and molecular interaction prediction were carried out and exhibited in the form of 2D and 3D visualizations for negative binding energy. Stigmasterol, quercetin, and anthocyanin behave as drug-like chemicals with variable degrees of toxicity ranging from medium to low. Stigmasterol has the highest amount of negative binding affinity. Stigmasterol is predicted to have an inhibitory effect on nuclear factor kappa beta, tumor necrosis factor-alpha, toll-like receptor-2, matrix metalloproteinase (MMP)-1, MMP-9, tartateresistant acid phosphatase, nuclear factor-associated T-cell-1, interleukin-1β, peptidoglycan, flagellin, and dectin, while also having the potential to modulate Interleukin-10, tissue inhibitor matrix. Stigmasterol exhibits greater negative binding activity to antibacterial, bone remodeling, growth factor, and inflammatory cytokine indicators than quercetin, and E. crassipes anthocyanin may be a promising HMT candidate, in silico.