Investigation of inhibitory properties of triphenyl-LasR enzyme involved in the quorum sensing of Pseudomonas aeruginosa by molecular modeling

Subject Areas : Essential Oils: Classical and Advanced Techniques for Isolation and Biological Activities

Mahshad Shahriari ¹ , Faezeh Nourmandipour ² , Samira Norouzi ³ , Samad Nejad Ebrahimi ⁴

1 - Department of Phytochemistry, Medicinal Plants and Drugs Research Institute, Shahid Beheshti University, Evin, Tehran, Iran
2 - Department of Phytochemistry, Medicinal Plants and Drugs Research Institute, Shahid Beheshti University, Evin, Tehran, Iran
3 - Department of Phytochemistry, Medicinal Plants and Drugs Research Institute, Shahid Beheshti University, Evin, Tehran, Iran
4 - Department of Phytochemistry, Medicinal Plants and Drugs Research Institute, Shahid Beheshti University, Evin, Tehran, Iran

Received: 2021-05-29 Accepted : 2021-06-29 Published : 2021-09-01

Keywords: Molecular docking, pharmacophore, MM-GBSA, QSAR, Quorum sensing, Biofilm formation,

Abstract :

Quorum sensing (QS) is a bacterial communication mechanism that regulates the production of many pathogenic factors, including the formation of pigments and the ability to form biofilms that are essential for chronic infections. For discovering new inhibitors on the formation of biofilm formation, over 700 synthetic and natural compounds have been virtually screened against the triphenyl-LasR enzyme involved in Pseudomonas aeruginosa’s QS system. The 3D-QSAR studies revealed the relationship between the quantitative structure of compounds and their activity. The drug-like properties of compounds and effective pharmacophore features on the ligand interaction with protein were investigated by ADME and E-pharmacophore analysis. According to the obtained results, we identified compound with PubChem ID 118732838 with the glide score of -12.34 kcal/mol and oral absorption of 58.75% as the potential compound for inhibiting triphenyl-LasR protein. The study outcomes can help us to identify new drugs to inhibit biofilm formation and decrease bacterial resistance.

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