IN SILICO STUDIES OF THE INTERACTIONS OF KEY TERPENOIDS OF ESSENTIAL OILS OF HEDYCHIUM CORONARIUM J. KOENIG, AN ENDANGERED MEDICINAL AND AROMATIC PLANT WITH MATRIX PROTEINS OF BACTERIAL BIOFILMS

Abstract

Essential oils so far have been investigated for their use in wound healing, treating respiratory disorders, antimicrobial and antioxidant properties. They are now looked upon as novel therapeutic agents to treat bacterial biolms. Interactions of four key components of essential oils of Hedychium coronarium J. Koenig, an endangered, medicinal and aromatic plant with matrix proteins viz., Self-associating proteins of Escherichia coli, with Lec B protein of Pseudomonas aeruginosa and Sortase protein of Staphylococcus aureus were studied through molecular docking and molecular dynamics. The key components of the essential oils selected were β-carotene, caryophyllene oxide, eucalyptol and sitosterol..All the four components showed good, stable interactions with Self-Associating Protein of Escherichia coli. β-carotene, eucalyptol and sitosterol interactions with Lec B protein of Pseudomonas aeruginosa were also stable with the exception of caryophyllene. In case of Staphylococcus aureus, with the exception of eucalyptol, promising results were seen with β-carotene, caryophyllene and sitosterol. The selected essential oil components showed good stable interactions with matrix proteins through in silico results thereby validating that natural remedies may be considered for treating fatal illnesses as well.