Antibacterial Potentials of Blumea Balsamifera l. Essential Oil Against Streptococcus Pyogenes and Streptococcus Pneumoniae: In Vitro and In Silico Screening

Authors

  • Nguyen T. T. Hai Department of Chemistry, University of Sciences, Hue University, Hue 530000, Vietnam
  • Do T. Q. Huong Chi Lang High School, Gia Lai 600000, Vietnam
  • Nguyen V. Hoang Chi Lang High School, Gia Lai 600000, Vietnam
  • Thanh Q. Bui Department of Chemistry, University of Sciences, Hue University, Hue 530000, Vietnam
  • Phan T. Quy Department of Natural Sciences & Technology, Tay Nguyen University, Buon Ma Thuot, Dak Lak 630000 Vietnam
  • Nguyen V. Phu Faculty of Basic Sciences, University of Medicine and Pharmacy, Hue University, Hue 530000, Vietnam
  • Nguyen D. Chau Department of Chemistry, University of Sciences, Hue University, Hue 530000, Vietnam
  • Tran Q. Huy Department of Chemistry, University of Sciences, Hue University, Hue 530000, Vietnam
  • Dang T. Hue Chi Lang High School, Gia Lai 600000, Vietnam
  • Nguyen T. A. Nhung Department of Chemistry, University of Sciences, Hue University, Hue 530000, Vietnam

DOI:

https://doi.org/10.26538/tjnpr/v8i6.40

Keywords:

molecular docking, GC-MS characterization, DFT calculations, Antibacterial screening, Blumea balsamifera L.

Abstract

Blumea balsamifera L. essential oil (EO) has been known for its diverse antimicrobial activities. This study aimed to determine the antibacterial activity of Blumea balsamifera EO against two strains of pathogenic bacteria (Streptococcus pyogenes and Streptococcus pneumoniae) through in vitro and in silico methods. The phytochemical screening of the EO and other physicochemical properties (DFT, ADMET, and drug-likeness) were determined using standard protocols. In vitro results show that the EO possesses promising antibacterial properties with inhibition zone diameters (IZDs) of 10 ± 2 and 18 ± 2 mm, respectively, for S. pyogenes and S. pneumoniae; MICs 2.50 and 1.25 µL.mL-1; MBC/MIC ratios 1 and 2. GC-MS characterization of the EO identified 17 constituents (1-17). The binding affinity of the compounds against the target proteins are in the following order: 16-P0C0C7 ( -9.4 kcal.mol-1) > 4-P0C0C7 ( -9.3 kcal.mol-1) > 15-P0C0C7 ≈ 17-P0C0C7 ( -9.2 kcal.mol-1); 3-Q8DQF8 ( -9.0 kcal.mol-1) > 4-Q8DQF8 ( -8.9 kcal.mol-1) > 15-Q8DQF8 ( -8.7 kcal.mol-1); 16-6LU7 ( -9.0 kcal.mol-1) ≈ 17-6LU7 ( -9.1 kcal.mol-1). The phytochemicals potentiality derived from quantum calculation were 3 (3.40 Debye), 15 (2.47 Debye), and 5 (2.03 Debye). The suitability for physicochemical and pharmacokinetic applications was assessed via reference to Lipinski’s rule of five and Pires’ interpretations, respectively. The analysis shows that (+)-2-Bornanone (3; 58.00 %) was the primary bioactive component responsible for the observable antibacterial activities given by its predominant content and favorable predictions. Compound 3 could further be investigated for its antibacterial activity by isolating and characterizing its pure form.

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Published

2024-06-29

How to Cite

Hai, N. T. T., Huong, D. T. Q., Hoang, N. V., Bui, T. Q., Quy, P. T., Phu, N. V., … Nhung, N. T. A. (2024). Antibacterial Potentials of Blumea Balsamifera l. Essential Oil Against Streptococcus Pyogenes and Streptococcus Pneumoniae: In Vitro and In Silico Screening. Tropical Journal of Natural Product Research (TJNPR), 8(6), 7590–7602. https://doi.org/10.26538/tjnpr/v8i6.40