Molecular Docking Study of the Inhibition Influenza B Virus by Some Selected Carboxylic Acids

Influenza viruses are major human pathogens accountable for respiratory diseases affecting millions of people worldwide and characterized by high morbidity and significant mortality. Influenza infections can be controlled by vaccination and antiviral drugs. A molecular docking study was conducted to compute the scoring function and research protein-ligand interactions in predicting the binding affinity and biochemical activity of some carboxylic acids compounds (۶-acetamido-۵-amino-۱-(۲-ethylbutanoyl)-۱,۴,۵,۶-tetrahydropyridazine-۳-carboxylic acid, ۶-acetamido-۵-((diaminomethylene)amino)-۱-(۲-ethylbutanoyl)-۱,۴,۵,۶-tetrahydropyridazine-۳-carboxylic acid, ۶-acetamido-۵-amino-۱-(۲-ethylbutanoyl)-۱,۴,۵,۶-tetrahydropyridazine-۳-carboxylic acid). The docking results shows that THP۳b (۵-amino-۱-(۲ethylbutanoyl)-۶-((flurocarbonyl)amino)-۱,۴,۵,۶-tetrahydropyridazine-۳-carboxylic acid) has the lowest binding affinity with a score of -۱۹.۲۴۴kcal/mol but in turn has the best binding affinity when compared to all other compounds. The result shows that the designed ligand THP۳b is very stable and maintain its firm position within the binding pocket of ۱INF receptor, indicating that the complex is stable under the varying conditions and THP۳b can be used as a drug candidate for treating influenza B Virus.

کلیدواژه ها:

Molecular docking ، Influenza B ، ۱INF receptor ، Ligand