Work

Preliminary biochemical and in-silico study of Spondias mombin phytocompounds as druggable candidate for managing human oral bacteria

Year: 2026

Type: article

Abstract: The human oral cavity harbours a diverse microbial taxon. These microbes, specifically bacteria, metabolise food containing carbohydrates and proteins, but when the oral microbiota health is compromise, this can lead to the formation of dental plaque. Accumulation of plaque and tartar results in gum disease, abscessed tooth, and other oral cavities. Moreso, these bacteria increasingly exhibit multi-drug resistance a major challenge for antimicrobial therapy. Hence, in this study, we identify oral microbes using biochemical test, perform preliminary anti-bacteria efficacy of aqueous extract of Spondias mombin L. fresh bark on the predominant microorganisms found in the human mouth (with oral disease). Techniques used in this study include sample collection from patients with oral disease, the pour-plate cultivation method, and bioassay treatment with S. mombin extracts. In-silico investigation including molecular docking was performed using the AutoDock Vina engine implemented in PyRx. The results obtained from this study indicated Staphylococcus aureus, Pseudomonas aeruginosa, and Streptococcus sp are potential predominant oral microbes, and S . mombin aqueous extract has inhibitory effects on their growth. The molecular docking of 18 phytocompounds of S. mombin indicated potentially superior binding affinity, in contrast with levofloxacin, the standard. The electronic reactivity and 100 ns dynamic simulation of S. mombin phytocompounds shows oleanolic acid, ellagic acid, rutin, catechin, quercetin, and myricetin atomic-level stability towards fibronectin binding proteins A and B , which are critical for S . aureus adhesion and invasion into the host cell. Overall, these findings support that S. mombin phytocompounds are druggable candidate and require further validation for development in oral disease therapy.

Source: Discover Molecules

DOI: 10.1007/s44345-026-00076-6