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Scholars Academic Journal of Biosciences | Volume-6 | Issue-01
Molecular Simulation of Flavonoids as Inhibitors for Influenza A Virus Hemagglutinin and Neuraminidase Receptors of Known Strains
Hasan Mahmood Abo Almaali, Haifaa Rasheed Muhsin, Waleed Shoky Abass Alabrahemy, Mustafa Yousif Rasheed Alrubaie, Ali Mudhafar Jahil Almhanna
Published: Jan. 30, 2018 | 84 83
DOI: 10.36347/sajb.2018.v06i01.005
Pages: 28-35
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Abstract
The influenza virus is known to cause illnesses worldwide, sometimes epidemics or even cause pandemics. Many efforts are done to reach the best treatment strategy to reach agents able to cure this disease without affecting by its continuous evolution patterns. So that, in current study a 56 flavonoid natural compounds were investigated upon their potential to be inhibitors to influenza receptors, hemagglutinin and neuraminidase. Consequently, this done using molecular docking to certain active sites on these receptors. Additionally, several drug likeliness properties were calculated for flavonoids with best docking score. Moreover, the present study resulted with two molecules, the first (flavonol 3-O-rutinoside) with high docking score to attachment to 12 out of 18 hemagglutinin from known strains, and the remaining strains were compensated by the second one (theaflavin). Additionally, the same results were founded for neuraminidase, as (gallate gallo-catechin) with high docking score attachment to 9 out of 11known strains, and the remaining strains compensated by (flavonol 3-O-d-glucoside). In conclusion, all of (flavonol-3-O-rutinoside) and (theaflavin) may have the potential to work as hemagglutinin inhibitors, and (gallate gallo-catechin) with (Flavonol-3-O-d-glucoside) may have the potential to be neuraminidase inhibitors. Accordingly, the usage of all of them in the same drug formula may cover all known strains of both of hemagglutinin and neuraminidase, preventing this virus from establishing infection and spreading for all of humans and animals hosts. These results may provide wet laboratory experiments with data to base on it in anti-influenza agents development.