THE ROLE OF ENTEROBACTER SPECIES IN CHILDHOOD DIARRHEA IN NSUKKA METROPOLIS
CHINWE BLESSING CHINAKA1, JAMES NNABUIKE EZEMA2*, NKOLI WINIFRED EMETER3, MARTINA CHINONYE AGBO4, JOANNES OLUCHI ODO1
- Department of Science Laboratory Technology, University of Nigeria, Nsukka.
- Department of Medical Microbiology, Faculty of Basic Clinical Sciences, College of Medicine, State University of Medical and Applied Sciences, Igbo-Eno, Enugu State, Nigeria.
- National Biotechnology Development Agency Abuja.
- Department of Pharmaceutical Microbiology and Biotechnology, University of Nigeria, Nsukka.
Afr. J Pharm Res Dev; Volume 18(1): 453-458; 2026
ABSTRACT
Motandra paniculata, a plant indigenous to Nigeria, is traditionally used in some African communities for the management of pain. This study was undertaken to investigate the anti-inflammatory activity of a phenolpropane (β-hydroxypropiovanillone) and a megastigmane (isololiolide) isolated from the leaves of M. paniculata. This research sought to evaluate their potential as anti-inflammatory leads using in silico docking studies, alongside predictive assessments from Artificial Intelligence (AI) models, specifically Graph Neural Networks (GNNs) and Chemical Bert Representation Task (ChemBERTa). Targeted and blind in silico molecular docking were performed to assess the suitability of the compounds as inhibitors of cyclooxygenase enzymes (COX-1 and COX-2). Separately, a Simplified Molecular Input Line Entry System (SMILES)-based transformer model (ChemBERTa) and a GNN architecture enabled the dual-modal prediction of the compounds’ bioactivity. The phenolpropane (β-hydroxypropiovanillone) exhibited stronger affinity and more reliable binding in the docking studies than the megastigmane (Isololiolide). However, both compounds received similar, moderate-to-low AI-predictive anti-inflammatory activity scores (0.398–0.489) from the GNN and ChemBERTa models. This suggests a low likelihood of potent in vivo activity in their current scaffolds, despite promising target engagement. The results demonstrate that the phenolpropane (β-hydroxypropiovanillone) and megastigmane (isololiolide) isolated from M. paniculata could serve as valuable anti-inflammatory leads. The conflict between their strong target binding (docking) and moderate predicted bioactivity (AI models) highlights the necessity of structural optimisation to improve their overall pharmacological profile for successful drug development.
Keywords: Enterobacter, Diarrhea, Non-Diarrhea, Childhood, Antibiogram.
Email of correspondence: james.ezema@sumas.edu.ng;
https://doi.org/10.59493/ajopred/2026.1.5 ISSN: 0794-800X (print); 1596-2431 (online)