ANTI-STAPHYLOCOCCUS AUREUS ACTIVITY, ADMET PROPERTIES AND MOLECULAR DOCKING STUDY OF PHYTOCOMPOUNDS FROM ERIANTHEMUM DREGEIAbstract
The constant increase in the emergence of multidrug resistance among Staphylococcus aureus strains threatens public health. The study aimed at evaluating the anti-S. aureus activity, pharmacokinetic properties and interactions of compounds from Erianthemum dregei with proteins in S. aureus. Anti-S. aureus activity was investigated by broth dilution method while gas chromatography-mass spectrometry (GC-MS) was used to identify the compounds. The drug-likeness, pharmacokinetic and toxicity profiles of the compounds were predicted by SwissADME and PreADMET tools. AutoDock Vina was used to assessing the binding affinities of the docked ligand-receptor complexes. The extract revealed the minimum inhibitory concentration value of 0.78 mg/mL. Phytol (93.58%) and 3-tetradecyn-1-ol (6.42%) were the revealed constituents. In-silico predictions suggested both compounds to have drug-like properties as they adhered to the Lipinski’s rule of five. Phytol was found to have non-mutagenic effects, while 3-tetradecyn-1-ol was predicted to be mutagenic. The compounds were non-carcinogenic on mice model and carcinogenic on rat`s. Phytol has a binding affinity to DNA-gyrase and FtsZ with docking energy values of -4.1 and -5.3 kcal/mol, respectively, whereas the docking scores for 3-tetradecyn-1-ol against DNA-gyrase and FtsZ were -3.9 and -5.0 kcal/mol. The results revealed the extract to have a noteworthy activity against S. aureus, with its identified compounds having desirable pharmacokinetics.
T. S. Maliehe *, N. N. Mthembu and S. J. Siyabonga
Department of Biochemistry and Microbiology, University of Zululand, KwaDlangezwa, South Africa.
17 June 2020
12 May 2021
20 May 2021
01 June 2021