ABSTRACT
Turmeric has anti microbial activity due to Curcuminoid compounds. Staphylococcus aureus inhibition was done by using Curcumin, a principle compound present in Turmeric. Curcumin acts on Sortase, a membrane protein and inhibits its growth. The purpose of this work is to find the mode of action of Curcumin on Sortase using Bioinformatic tools. In the present study, we have selected Curcumin and docked to the Sortase of Staphylococcus aureus. Homology modeling of Sortase enzyme has been performed based on the crystal structure of the 1IJA A by using Modeller software. With the aid of the molecular mechanics and molecular dynamics methods, the final model is obtained and further assessed by procheck and verify 3D graph programs, which showed that the final refined model is reliable. With this model, a flexible docking study of Sortase enzyme with Curcumin was performed which showed best docking result. It was found that VAL 205, LYS206 of Sortase are the amino acids which play important role in strong hydrogen bonding interaction with Curcumin. To the best of our knowledge VAL 205, LYS 206 are conserved in the domain and may be important for structural integrity or maintaining the hydrophobicity of the inhibitor-binding pocket. Our results may be helpful for further experimental investigations.