Umbelliferone A suitable ligand for brucellosis

BACKGROUND: Brucellosis is a bacterial disease that infects humans through contact with infected body fluids, such as milk. The disease is common in some parts of Iran and also Iran has a rich flora in medicinal plants, we decided to find a suitable inhibitory ligand for this bacteria.Materials and Methods: Catalase in Brucella, which is responsible for converting H۲O۲ to H۲O and O۲, was docked with ۱۵۰ ligands in ۱۸ native Iranian medicinal plants. Hydrogen bonds between the receptor and ligands were investigated. a pharmacokinetic study was performed on selected ligands.Results: ۱۵ ligands of ۱۵۰ ligands were selected based on the best binding energies. In pharmacokinetic studies, The only ligand with the lowest plasma proteins binding is Umbelliferone, which can have medicinal properties in the body, Although this ligand is mutagenic but not carcinogenic in mice.Conclusion: Umbelliferone, which is found in Iranian viola tricolor L., has a binding energy of -۷.۰۹, which is much more negative compared to h۲o۲, the main substrate of catalase, and forms ۴ hydrogen bonds with the receptor. This ligand can be introduced as a suitable oral inhibitory ligand for Brucella.

کلیدواژه ها:

Leptospirosis ، Bioinformatics ، Pyrex ، molecular docking