Medicinal herbs production to discourage and eliminate germs that contaminate burns: In silico study

  • Imad Hatem Hussein
  • Raghad S. Mouhamad
  • Khlood A. Al-Khafaji
  • Razaq W. Al-Zamily
  • Haider A. Ghlaim
  • Mohammed W. Tayh
Keywords: Molecular docking, Re-Rank score, exozyme S, coagulase


  Civilian patients with severe burns were almost local and systemic cell host immune responses concurrent depression because of complications after microbial infections. The most abundant and harmful bacterial infections are associated with opportunistic bacteria Staphylococcus aureus and Pseudomonas aeruginosa, linked to nosocomial infection with prolonged stay in a hospital. Many virulence factors excrete from both species that facilitate adherence to the burned area, localized and invasion tissue, and the emergence of antibacterial resistance. Molecular docking of molecules assimilates the interaction between a ligand and its receptor the virulence factor; this project designed to show the extent of interaction between active component extracted from black tea and mint and virulence factors (coagulase, exozyme S, the extended-spectrum of beta- lactamase and beta-lactam binding protein) using molecular docking. Aqueous extracts of black tea and mint were analyzed by GC mass and each of the bioactive components was docked against each virulence factor. Re- rank score was monitored to explain the power of interaction between ligand and receptor.Results found here that components of black tea gave more re-rank score with all virulence factors; the most active was Myricetin that needs -80.906, -80.19, -69.04, and -67.06 for PBP2 protein, exozyne S, extended-spectrum beta-lactamase, and coagulase respectively. It was noticed that Myricetin was more active against proteins excreted from P. aeruginosa than that of S. aureus. Kaempferol as a second bioactive compound that gave a positive effect regarding its re rank score -90.195 and -79.54 when docked with PBP2 and exozyme S from P.aeruginosa.Molecular docking revealed that the aqueous extract of both black tea and mint have high re-rank as inhibitory substances against different virulence factors of S.aureus and P.aeruginosa that could be a good candidate for treating burns injuries.