Preliminary biochemical and in-silico study of Spondias mombin phytocompounds as druggable candidate for managing human oral bacteria
8 affiliations
- 1Department of Plant Biology and Biotechnology, University of Benin
- 2Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M’Sik, Hassan II University of Casablanca
- 3Department of Biotechnology, School of Life Sciences (SLS), Federal University of Technology Akure
- 4Department of Biotechnology, Molecular Biology and Genetics Laboratory, Federal Institute of Industrial Research Oshodi
- 5Department of Microbiology, School of Life Sciences (SLS), Federal University of Technology Akure
- 6Department of Biochemistry, Federal University Lokoja
- 7Department of Microbiology, Redeemer’s University
- 8School of Science, RMIT University
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.
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BibTeX
@article{izu2026preliminary,
title = {{Preliminary biochemical and in-silico study of Spondias mombin phytocompounds as druggable candidate for managing human oral bacteria}},
author = {Chinedu Shedrach Izu and Nouh Mounadi and Richmore Chiamaka Ibeh and Olalekan Oladimeji Akadiri and Benson Okorie and Tope Abraham Ibisanmi and Haruna Isiyaku Umar and Samir Chtita and Adedoyin Akinware and Oluwatobi Victoria Obayomi and Henry Adewale Akinnibosun and Christopher Busayo Olowosoke},
journal = {Discover Molecules},
year = {2026},
month = oct,
doi = {10.1007/s44345-026-00076-6},
url = {https://doi.org/10.1007/s44345-026-00076-6},
note = {CC BY},
}
RIS
TY - JOUR
TI - Preliminary biochemical and in-silico study of Spondias mombin phytocompounds as druggable candidate for managing human oral bacteria
AU - Chinedu Shedrach Izu
AU - Nouh Mounadi
AU - Richmore Chiamaka Ibeh
AU - Olalekan Oladimeji Akadiri
AU - Benson Okorie
AU - Tope Abraham Ibisanmi
AU - Haruna Isiyaku Umar
AU - Samir Chtita
AU - Adedoyin Akinware
AU - Oluwatobi Victoria Obayomi
AU - Henry Adewale Akinnibosun
AU - Christopher Busayo Olowosoke
PY - 2026
DA - 2026/10/25
JO - Discover Molecules
DO - 10.1007/s44345-026-00076-6
UR - https://doi.org/10.1007/s44345-026-00076-6
AB - 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.
SN - 3004-9350
ER -