4.2. In Silico Studies

Molecular docking was performed using the Schrodinger suite software (Glide module V 8.2, New York, NY, USA) [38]. LasR protein (PDB 2UV0) was docked against natural products database. The ligands were prepared using LigPrep and the protein was processed further with Protein Preparation wizard. The receptor grid was generated based on 3OC12-HSL position in the crystal structure with the following residues present in the active site Tyr 56, Trp 60, Asp 73, and Ser 129. HTVS (High Throughput Virtual Screening) was performed to identify the QSIs and the XP (Extra Precision) was performed to further predict the interactions between these QSIs and LasR protein.