Unraveling the therapeutic potential of Bombax ceiba roots: A comprehensive study of chemical composition, heavy metal content, antibacterial activity, and in silico analysis

Abstract

This study sought to assess the heavy metal content, phytochemical composition, antibacterial activity, and absorption, distribution, metabolism, and excretion (ADME) properties of Bombax ceiba L. tree. The heavy metal content of the plant roots was determined using inductively coupled plasma-mass spectrometry technique, and it was found that only Cr, Mn, Fe, and Ni concentrations were above the permissible limits for edible plants. Gas chromatography-mass spectrometry analysis identified 11 phytochemicals in the aqueous extract of the plant. Both in vitro and in silico confirmed the extract’s antibacterial efficacy. The aqueous extract showed significant antibacterial activity, with minimal inhibition concentration values of 125 µg/mL against Escherichia coli, Staphylococcus aureus, and Streptococcus pyogenes. Among the 11 identified compounds, 1,8-Dioxa-5-thiaoctane,8-(9-bora-bicyclo[3,3,1]non-9-yl)-3-(9 borabicyclo[3,3,1]non-9-yloxy)-1-phenyl- showed the highest docking score (−8.31 kcal/mol) when docked into the active site of E. coli MenB protein (PDB id: 3t88). It formed four hydrogen bonds with GLY86, GLY85, GLY132, and GLY133. Furthermore, the identified compounds were analyzed for ADME properties, most of them showed very good pharmacokinetic properties and did not violate Lipinski’s Rule of Five. Additional research is required to determine the medicinal potential of the compounds that have antibacterial activity.