Preprint / Version 1

Molecular docking and inhibition studies on the interactions of Bacopa monnieri’s potent phytochemicals against pathogenic Staphylococcus aureus

Authors

  • Talha Emran Department of Pharmacy, BGC Trust University Bangladesh, Chittagong, 4000 Bangladesh
  • Md Rahman Department of Biochemistry and Molecular Biology, University of Chittagong, Chittagong, 4331 Bangladesh
  • Mir Uddin Department of Pharmacy, University of Chittagong, Chittagong, 4331 Bangladesh
  • Raju Dash Department of Pharmacy, BGC Trust University Bangladesh, Chittagong, 4000 Bangladesh
  • Md Hossen Department of Pharmacy, BGC Trust University Bangladesh, Chittagong, 4000 Bangladesh
  • Mohammad Mohiuddin Department of Pharmacy, BGC Trust University Bangladesh, Chittagong, 4000 Bangladesh
  • Md Alam Department of Pharmacy, BGC Trust University Bangladesh, Chittagong, 4000 Bangladesh

Keywords:

Bacopa monnieri L, Staphylococcus aureus, Antibacterial activity, MIC, Molecular docking, GOLD, in silico drug discovery

Abstract

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. Keywords: Bacopa monnieri L, Staphylococcus aureus, Antibacterial activity, MIC, Molecular docking, GOLD, in silico drug discovery

Author Biography

Talha Emran, Department of Pharmacy, BGC Trust University Bangladesh, Chittagong, 4000 Bangladesh

Department of Biochemistry and Molecular Biology, University of Chittagong, Chittagong, 4331 Bangladesh

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