Molecular docking of selected phytochemicals from malunggay (Moringa oleifera) against the chromosomal trehalose-6-phosphate phosphatase (PDB ID: 6CJ0) enzyme of Pseudomonas aeruginosa
ROANNE G. AZUR, RAPHAEL FRANCIS E. DEQUILLA, JOHANNA MARIE G. GAVAN, and FERNANDO CHRISTIAN G. JOLITO III
Philippine Science High School Western Visayas Campus – Department of Science and Technology (DOST-PSHSWVC), Brgy. Bito-on, Jaro, Iloilo City 5000, Philippines
The trehalose-6-phosphate phosphatase (TPP) enzyme, a common enzyme that is important for organism survival under stress, is utilized by some strains of Pseudomonas aeruginosa. Its presence in such pathogens but absence in hosts such as humans makes it a viable anti-pathogenic target. As for potential inhibitors, phytochemicals are known to possess medicinal properties and offer holistic drug action. Using molecular docking, the study screened selected phytochemicals from Moringa oleifera against the TPP enzyme of P. aeruginosa. The 13 initial phytochemicals were tested for drug-likeness using the Lipinski test, of which 11 passed and were used in the docking procedure done in AutoDock Vina. Analysis of the generated docks has shown that seven phytochemicals bind in close proximity to the active site, two bound elsewhere on the surface of the TPP enzyme, and one has both attributes. The docked phytochemicals were determined to act as either possible competitive or noncompetitive inhibitors.
Keywords: molecular docking, Pseudomonas aeruginosa, trehalose-6-phosphate phosphatase, phytochemicals, inhibitor