Antibacterial activity of Stachytarpheta jamaicensis (L.) Vahl roots extract on some bacteria proteins: An in silico and in vitro study

Abstract

Context: Stachytarpheta jamaicensis (L.) Vahl plant is used for traditional therapy because of its content, including flavonoids, alkaloids, tannins, saponins, terpenoids, and coumarins. Aims: To determine the antibacterial ability of S. jamaicensis roots extract (SJRE) on some selected mouth bacteria through in vitro and in silico studies. Methods: Phytochemical analysis and liquid chromatography-high resolution mass spectrometry (LC-HRMS) were done to explore the active compounds on SJRE. Absorption, distribution, metabolism, excretion and toxicity prediction, molecular docking simulation and visualization of luvangetin, and xanthyletin as anti-inflammatory and antibacterial were investigated in silico. The minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) of SJRE against Aggregatibacter actinomycetemcomitans, Enterococcus faecalis, and Actinomyces spp. were calculated. Results: Luvangetin and xanthyletin are good candidate drug molecules with low toxicity. Xanthyletin has higher binding activity than luvangetin to TNF-α, IL- 6, IL-10, peptidoglycan, flagellin, and dectin protein. SJRE exhibited a high antibacterial ability, and MIC. This extract inhibits the growth of A. actinomycetemcomitans, E. faecalis and Actinomyces spp. at various concentrations 2000, 8000, and 8000 μg/mL, respectively, with statistically significant differences (p = 0.0001; p<0.05). Conclusions: SJRE has an antibacterial ability, and 2000 μg/mL SJRE may act as an antibacterial agent in vitro. In addition, xanthyletin in SJRE has a potential role as an antibacterial and anti-inflammatory in silico.