ArticleAntonie van Leeuwenhoek2026
Molecular identification of the blaOXA gene in Bacillus cereus and AI-driven optimization of natural phytochemicals for foodborne illness treatment.
Article in Antonie van Leeuwenhoek, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Integrative 16S rRNA characterization, pan-genome, and immunoinformatics approaches for the design of a multi-epitope vaccine against Bacillus cereus, a foodborne pathogen.World journal of microbiology & biotechnology · 2026Article
- Multi-epitope vaccine against nucleoprotein and envelopment polyprotein of Batai orthobunyavirus using molecular docking and molecular dynamics studies.Scientific reports · 2026Article
- Immunoinformatics-guided design of a multi-epitope vaccine targeting the envelopment polyprotein of oropouche virus.Molecular genetics and genomics : MGG · 2026Article
- In Silico identification of inhalable small-molecule IL-33/ST2 antagonists for severe type-2-high asthma endotypes.Scientific reports · 2026Article
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10 authors.
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Abstract
The rise of antibiotic-resistant Bacillus cereus strains, particularly those carrying the blaOXA gene encoding oxacillinase-type β-lactamase, has significantly limited treatment options for foodborne illnesses. This study aimed to identify blaOXA-positive Bacillus cereus from environmental samples and evaluate AI-optimized phytochemicals as novel inhibitors of the blaOXA enzyme. Soil-derived bacterial isolates were identified via 16S rRNA gene amplification and Sanger sequencing. Antibiotic susceptibility was assessed using the disc diffusion method. The blaOXA gene was amplified and sequenced, followed by phylogenetic analysis. The blaOXA protein was modeled using AlphaFold3 and validated by the Ramachandran plot and ERRAT. Thirty phytochemicals were screened using molecular docking against blaOXA protein. Piperine emerged as the top candidate and was optimized using the WADDAICA AI tool. AI-modified derivatives were evaluated through docking, ADMET, toxicity, density functional theory (DFT), molecular dynamics (MD) simulations, and pharmacophore analysis. The isolated strain MBBL37 was confirmed as B. cereus (NCBI Accession: PVO14952.1), resistant to ampicillin and cefoxitin. The blaOXA gene (632 bp; Accession: PV535213.1) showed phylogenetic similarity with Enterobacter and E. coli, suggesting potential horizontal transfer. The predicted blaOXA protein demonstrated high stereochemical reliability (87.8% residues in favored regions; ERRAT score: 100%). Piperine showed the best natural docking score (- 6.9 kcal/mol), while the AI-optimized compound 2 exhibited superior binding (- 7.3 kcal/mol) compared to standard antibiotics (e.g., cefotaxime, - 6.5 kcal/mol). MD simulations confirmed complex stability, and DFT analysis showed a favorable energy gap (0.20 a.u). AI-modified Piperine showed improved pharmacokinetics, reduced CYP interactions, and lower toxicity. However, these findings are based on in silico analyses and require further validation through in vitro and in vivo studies to confirm biological activity, safety, and therapeutic potential.
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