A Docking Simulation Study of Some Herbal Molecules Against Influenza A Virus by Targeting Neuraminidase

Abstract

Background: Human Swine flu is a viral disease caused by Influenza A virus, an orthomyxovirus, contains the glycoprotein neuraminidase described as H1N2. Neuraminidase, a glycoside hydrolase enzyme assist in budding from the host cells. The medicines available for the treatment of swine flu are Oseltamivir and Zanamivir acting against glycoproteins, mainly haemagglutinin and neuraminidase. Ayurvedic medicinal system described many herbs which acts as antiviral and among that Curcumin, Bisdemethoxycurcumin, Cyclocurcumin, Ascorbic Acid and Eugenol have been selected based on their potential antiviral properties. Objective: This study aims to provide the interaction between Curcumin, Bisdemethoxycurcumin, Cyclocurcumin, Ascorbic Acid and Eugenol (herbal molecules) against influenza A virus by targeting Neuraminidase. Methods: The selected protein target (1NN2.pdb) of swine flu (neuraminidase) was downloaded from Protein Data Bank with resolution 2.2 A0. The ligands (Curcumin, Cyclocurcumin, Bisdemethoxycurcumin, Ascorbic acid, Eugenol and Zanamvir) for the docking study have been download form PubChem database. The present study has been performed using docking simulation with the help of AutoDock Vina. Results: Result shows that the Curcumin, Bisdemethoxycurcumin and Cyclocurcumin is showing good binding affinity with target protein, Nuraminidase as compared to known drug Zanamivir and other selected ligands (Eugenol, Ascorbic Acid). The docking energy values varies between -4.9 to -7.5 Kcal/mole. Conclusion: The present study has shown that the Curcumin, Bisdemethoxycurcumin and Cyclocurcumin showing good binding affinity with target protein, Nuraminidase as compared to known binder Zanamivir and other selected ligands (Eugenol, Ascorbic Acid). Curcumin and their derivatives (Bisdemethoxycurcumin, Cyclocurcumin) based drugs may act singly or synergistically along with other known drugs and prove to be more effective for influenza type A treatment.