腊肠树根际土壤细菌代谢物抗伤寒沙门菌的体外与计算机预测研究

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• Open access
• Published: 27 October 2026

• Bhuvanesh T¹,
• Kavin Raja M  ORCID: orcid.org/0009-0002-9530-0286¹,
• Siva Bharathi Ulaganathan¹,
• Saktivisakan S¹,
• Madhumitha Balaji¹,
• Mohanasrinivasan V¹,
• Karthikeyan Sivashanmugam¹ &
• …
• Subathra Devi C  ORCID: orcid.org/0000-0002-1828-8212¹ 

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Abstract

The emerging risk of multidrug-resistant Salmonella Typhi emphasizes urgent focus towards the identification of novel antimicrobial compounds with new mechanisms of action. This article investigated the rhizosphere soil of Cassia fistula for bioactive bacteria that are rich in antimicrobial activities. Twelve bacterial isolates were collected and screened for antimicrobial activity; of these, VITBS7 showed the maximum activity. The strain VITBS7 was identified as Pseudomonas aeruginosa by 16S ribosomal DNA sequencing and phylogenetic analysis. Gas Chromatography-Mass Spectrometry (GC-MS) revealed six bioactive metabolites. Molecular docking of the metabolites extracted from the bacterial isolates against the S. Typhi penicillin-binding protein 1B (PBP1B), cross-validated with three independent scoring functions and a redocking control, showed that a coumarin carbonate derivative bound most strongly (-8.28 kcal/mol), exceeding the reference drug ampicillin (-7.77 kcal/mol); molecular dynamics simulations (3.0 µs aggregate) confirmed that this complex remained stable and specifically bound at the catalytic site over 300 ns. The majority of the compounds revealed desirable pharmacokinetic and bioavailability profiles from Absorption, Distribution, Metabolism, and Excretion (ADME) and drug-likeness studies. Further, the in vitro antibacterial tests demonstrated the potent activity of the metabolites against S. Typhi, comparable to those of reference antibiotics. The results obtained from the current study confirmed the antibacterial activity of metabolites derived from P. aeruginosa VITBS7, isolated from the rhizosphere soil of C. fistula, and possess a valuable lead for developing novel drugs against drug-resistant S. Typhi.

Acknowledgements

The authors acknowledge the facilities provided by the School of Biosciences and Technology, Vellore Institute of Technology, Vellore, Tamil Nadu, for conducting this research.

Funding

Open access funding provided by Vellore Institute of Technology. No funding was received for conducting this study.

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Authors and Affiliations

1. Department of Biotechnology, School of Bio Sciences and Technology, Vellore Institute of Technology, Vellore, 632014, Tamil Nadu, India

   Bhuvanesh T, Kavin Raja M, Siva Bharathi Ulaganathan, Saktivisakan S, Madhumitha Balaji, Mohanasrinivasan V, Karthikeyan Sivashanmugam & Subathra Devi C

Authors

1. Bhuvanesh T
2. Kavin Raja M
3. Siva Bharathi Ulaganathan
4. Saktivisakan S
5. Madhumitha Balaji
6. Mohanasrinivasan V
7. Karthikeyan Sivashanmugam
8. Subathra Devi C

Corresponding author

Correspondence to Subathra Devi C.

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The authors declare no competing interests.

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T, B., M, K., Ulaganathan, S.B. et al. In vitro and in silico prediction of bioactive compounds extracted from rhizosphere soil bacterium of Cassia fistula against Salmonella Typhi. Sci Rep (2026). https://doi.org/10.1038/s41598-026-75105-y

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• Received: 28 May 2026

• Accepted: 05 October 2026

• Published: 27 October 2026

• DOI: https://doi.org/10.1038/s41598-026-75105-y

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