antibacterial and antioxidant activity of flavonoids from the roots of : a combined experimental and computational study.

is a traditional medicinal plant used to treat hypertension, diarrhea and urinary disorders. Silica gel chromatographic separation of CHCl/MeOH (1:1) roots extract of afforded seven compounds namely; β-sitosterol (), stigmasterol (), 6a, 12a-dehydro-deguelin (), tephrosin (), maackiain (), obovatin () and 6-oxo, 6a, 12a-dehydro-deguelin (). GC-MS analysis of essential oils from the root of displayed a total of 17 compounds of which cis-nerolidol (41.7 %) and cadinol (19.7 %) were the major constituents. CHCl/MeOH (1:1) extract, MeOH extract, maackiain () and obovatin () showed moderate inhibitory activity against with MIC value of 0.5, 0.66, 0.83 and 0.83 mg/mL, respectively, compared to ciprofloxacin (MIC of 0.078 μg/mL). 6a, 12a-dihydro-deguelin (), and 6-oxo, 6a, 12a-dehydro-deguelin () displayed significant activity against with MIC values of 0.66 mg/mL. Tephrosin () and maackiain () also showed moderate antibacterial activity against and with MIC values of 0.83 and 0.5 mg/mL, respectively, compared to ciprofloxacin (0.312 μg/mL). The radical scavenging activity results indicated that tephrosin (), obovatin () and 6-oxo, 6a, 12a-dehydro-deguelin () showed potent DPPH scavenging activity with IC values of 10.97, 10.43 and 10.73 μg/mL, respectively, compared to ascorbic acid (IC of 5.83 μg/mL). The docking prediction results revealed that 6a, 12a-dehydro-deguelin () displayed the best binding energy of -8.1 kcal/mol towards pyruvate kinase of (PDB ID: 3T07) and -7.9 kcal/mol towards urease (PDB ID: 1E9Y) and DNA gyrase B of (PDB: 4F86) receptors compared to ciprofloxacin (-7.2 to -8.0 kcal/mol). Maackiain () and obovatin () displayed the minimum binding energy of -7.9 and -8.2 kcal/mol towards the LasR protein of (PDB: ID 2UV) and FtsZ (PDB: ID 4M8I), respectively. The SwissADME drug-likeness and Pro Tox II toxicity prediction results indicated that compounds (-) obeyed Lipinski's rule of five with 0 violations and none of them were found to be hepatotoxic, mutagenic, and cytotoxic, respectively. The assessment results supported by the in silico analysis revealed that crude extracts and isolated compounds showed promising antibacterial and antioxidant activity, which proves the therapeutic potential of the roots of .