MOLECULAR DOCKING ANALYSIS OF PLANT PHYTOCOMPOUNDS AS PROMISING INHIBITORS AGAINST LASB VIRULENCE PROTEIN – AN IN-SILICO AND IN-VITRO APPROACH

Pseudomonas aeruginosa is a Gram-negative pathogenic bacterium that can cause a variety of hospital-acquired diseases. It is a multidrug-resistant bacterium and can survive a wide range of antibiotics; hence there is a concern about its limited therapy options. In this scenario, the discovery and development of novel antibiotics are in high demand. In our research work, molecular docking a Bioinformatics technique, is applied to find the ideal lead molecule from plants. For this study, we have extracted literature-proven phytocompounds from a variety of traditional medicinal plants and their structures were retrieved from the PubChem database. Lipinski and ADME/TOX screening were used to evaluate drug likeliness, followed by docking against the target protein. Pseudomonas aeruginosa elastase, or LasB is a virulence protease that hydrolyzes host tissue and is thus considered the target protein. Elastase degrades human skin extracellular protein in wound infections, including tissue damage and inflammation. Thus, elastase could be a promising target for the discovery of novel lead compounds. As a result of docking studies, Eupalitin 3-o-galactoside, a natural phytocompounds present in Boerhavia diffusa, showed a strong binding affinity with the least glide score of -6.72 kcal/mol followed by Ephedrine and Quercetin from Sida rhombifolia and Clerodendrum infortunatum with G Score of -5.84 and -5.84 kcal/mol respectively. The plants that contained phytocompounds with a substantial gliding score were chosen for the antibacterial analysis. The ethyl acetate leaf extract of all three plants Boerhavia diffusa, Sida rhombifolia, and Clerodendrum infortunatum had the strongest anti-bacterial activity against Pseudomonas aeruginosa.