VIRTUAL SCREENING OF ANTIQUORUM SENSING MOLECULE TO INHIBIT LASR AND RHLR OF PSEUDOMONAS AERUGINOSA PAO1

• Main Author: Alfarizi, Yusra
• Format: Theses
• Language: Indonesia
• Subjects: Kimia
• Online Access: https://digilib.itb.ac.id/gdl/view/57436
• Institution: Institut Teknologi Bandung

Pseudomonas aeruginosa is one of the most common bacteria that has the potential to be a pathogen for humans. These bacteria use a quorum sensing (QS) system to regulate the expression of virulence factors indicated by the formation of biofilms. Increased virulence factors can cause P. aeruginosa to become more resistant to antibiotics thereby increasing toxicity. The QS system in these bacteria is regulated by the RhlR and LasR genes induced by N-butyrylhomoserine lactone and N- (3- oxododecanoyl) -homoserine lactone. To inhibit the biofilm formation process and prevent increased toxicity, one or both RhlR and LasR, need to be inhibited. Many of the inhibitor candidates are plant isolates such as baicalein from Scutellaria baicalensis, zingerone and 6-gingerol from Zingiber officinale, and naringenin from Combretum albiflorum which based on previous studies can significantly reduce QS-regulated virulence factors in P. aeruginosa. In this study, a virtual screening of the anti-Quorum Sensing compound DrugBank data will be conducted (http://www.drugbank.ca). The result of molecular docking for LasR show that Rhein, Emodin and 2S-7-Hydroxyflavanone are the best inhibitor candidate with affinity of -11,3; -10,6; and -10,3. Meanwhile,Baicelin and Butamben are the best inhibitor candidate for RhlR with the affinity of -6,3 and -6.0. This result were then confirmed by the Molecular Dynamic Simulation, all ligand of LasR were attached to the active site and were stabile as the simulation goes on. Meanwhile, further research is needed for RhlR as both of the candidate were detached from the active site of RhlR.