Phytochemical study: molecular docking of eugenol derivatives as antioxidant and antimicrobial agents
Abstract: Eugenol (4-allyl-2-methoxyphenol) is a natural phenolic compound present in certain aromatic plants; however, it is generally extracted from essential oil of Eugenia caryophyllata (Syzygiumaromaticum) (L.) Merr. and L.M. Perry. This bioactive natural compound has generated considerable biological interest with well-known antimicrobial and antioxidant actions. The authors have aimed to the evaluations of eugenol derivatives and their as antimicrobial and antioxidant agent with the aid of molecular dynamic simulation. The starting material was extracted from cloves using hydrodistillation. Two eugenol derivatives, acetyleugenol (4-allyl-2-methoxyphenylacetate) and epoxyeugenol (4-allyl-2-methoxyphenol) were prepared and tested against two strains Escherichia coli (E. Coli) and Staphylococcus aureus (S. Aureus). The results have revealed that the three compounds (Eugenol, acetyleugenol and epoxyeugenol) possess important potentials of inhibition against E. coli and S. Aureus. The antioxidant activity of eugenol derivatives was evaluated by the reaction with DPPH (1,1-diphenyl-2-picrylhydrazyl), showed that the epoxyeugenol was the most active compound. The molecular docking scores of three compounds and the amino acids in the active site pockets of the selected proteins of the two bacteria have approved and explain the biological experimental outcomes.