LuxS gene: Molecular docking and virtual screen analysis of Staphylococcus hominis.

Staphylococcus hominis plays a vital role in causing pathogenic infections in marine animals. In recent years, natural compounds from marine resources have gained interest owing to their potential effect against multidrug-resistant bacteria. LuxS gene is an important virulence factor needed to coordinate the biofilm production but no structural information is available for LuxS protein. To identify the homology model and to validate LuxS protein structure, an investigation was carried out using Modeller software. Molecular dynamics analysis was performed using a Desmond protocol. Molecular docking studies were carried out using marine compounds to suppress the LuxS protein, and antibiotics were also docked. Virtual screening was performed with LuxS protein against binding (CID-11446) dock score (-9.647) and Maybridge databases (CID-9017) docking score (-9.820) to find the potential compounds which provide better results than marine compounds. On the basis of the findings, it is concluded that the marine compound Aerobactin (CID-123762) is a potential inhibitor for LuxS protein in S. hominis with the highest dock score of -10.337, having eight hydrogen bonding interactions. Hence the compound could be further exploited for producing a drug against S. hominis. [ABSTRACT FROM AUTHOR]