title: Molecular docking and inhibition studies on the interactions of Bacopa monnieri's potent phytochemicals against pathogenic Staphylococcus aureus.
abstract: BACKGROUND
  Bacopa monnieri Linn. (Plantaginaceae), a well-known medicinal plant, is widely used in traditional medicine system. It has long been used in gastrointestinal discomfort, skin diseases, epilepsy and analgesia. This research investigated the in vitro antimicrobial activity of Bacopa monnieri leaf extract against Staphylococcus aureus and the interaction of possible compounds involved in this antimicrobial action.
  
  
  METHODS
  Non-edible plant parts were extracted with ethanol and evaporated in vacuo to obtain the crude extract. A zone of inhibition studies and the minimum inhibitory concentration (MIC) of plant extracts were evaluated against clinical isolates by the microbroth dilution method. Docking study was performed to analyze and identify the interactions of possible antimicrobial compounds of Bacopa monnieri in the active site of penicillin binding protein and DNA gyrase through GOLD 4.12 software.
  
  
  RESULTS
  A zone of inhibition studies showed significant (p < 0.05) inhibition capacity of different concentrations of Bacopa monnieri's extract against Staphylococcus aureus. The extract also displayed very remarkable minimum inhibitory concentrations (≥16 μg/ml) which was significant compared to that (≥75 μg/ml) of the reference antibiotic against the experimental strain Staphylococcus aureus. Docking studies recommended that luteolin, an existing phytochemical of Bacopa monnieri, has the highest fitness score and more specificity towards the DNA gyrase binding site rather than penicillin binding protein.
  
  
  CONCLUSIONS
  Bacopa monnieri extract and its compound luteolin have a significant antimicrobial activity against Staphylococcus aureus. Molecular binding interaction of an in silico data demonstrated that luteolin has more specificity towards the DNA gyrase binding site and could be a potent antimicrobial compound.
authors.affiliation: Department of Pharmacy, BGC Trust University Bangladesh, Chittagong, 4000, Bangladesh. talhabmb@gmail.com.|Department of Biochemistry and Molecular Biology, University of Chittagong, Chittagong, 4331, Bangladesh. talhabmb@gmail.com.
authors.forename: Talha Bin
authors.initials: TB
authors.lastname: Emran
authors.affiliation: Department of Biochemistry and Molecular Biology, University of Chittagong, Chittagong, 4331, Bangladesh. atiarh@yahoo.com.
authors.forename: Md Atiar
authors.initials: MA
authors.lastname: Rahman
authors.affiliation: Department of Pharmacy, University of Chittagong, Chittagong, 4331, Bangladesh. nasirmir@cu.ac.bd.
authors.forename: Mir Muhammad Nasir
authors.initials: MM
authors.lastname: Uddin
authors.affiliation: Department of Pharmacy, BGC Trust University Bangladesh, Chittagong, 4000, Bangladesh. rajudash.bgctub@gmail.com.
authors.forename: Raju
authors.initials: R
authors.lastname: Dash
authors.affiliation: Department of Pharmacy, BGC Trust University Bangladesh, Chittagong, 4000, Bangladesh. mdfirozhossen.bgc@gmail.com.
authors.forename: Md Firoz
authors.initials: MF
authors.lastname: Hossen
authors.affiliation: Department of Pharmacy, BGC Trust University Bangladesh, Chittagong, 4000, Bangladesh. mohiuddin.bgc90@gmail.com.
authors.forename: Mohammad
authors.initials: M
authors.lastname: Mohiuddin
authors.affiliation: Department of Pharmacy, BGC Trust University Bangladesh, Chittagong, 4000, Bangladesh. rashedalam426@gmail.com.
authors.forename: Md Rashadul
authors.initials: MR
authors.lastname: Alam
mesh_terms: D000900:Anti-Bacterial Agents / Q000737:chemistry / Q000494:pharmacology*; D034681:Bacopa / Q000737:chemistry*; D027081:DNA Gyrase / Q000737:chemistry; D047311:Luteolin / Q000494:pharmacology*; D008826:Microbial Sensitivity Tests; D062105:Molecular Docking Simulation; D046915:Penicillin-Binding Proteins / Q000737:chemistry; D064209:Phytochemicals / Q000737:chemistry / Q000494:pharmacology; D010936:Plant Extracts / Q000737:chemistry* / Q000494:pharmacology; D018515:Plant Leaves / Q000737:chemistry; D013211:Staphylococcus aureus / Q000187:drug effects*
chemical_list: D000900:Anti-Bacterial Agents; D046915:Penicillin-Binding Proteins; D064209:Phytochemicals; D010936:Plant Extracts; D027081:DNA Gyrase; D047311:Luteolin