Docking study of flavonoid derivatives as potent inhibitors of influenza H1N1 virus neuraminidase

Abstract

Influenza type A is considered as a severe public health concern. The mechanism of drugs applied for the control of this virus depends on two surface glycoproteins with antigenic properties, namely hemagglutinin (HA) and neuraminidase (NA). HA aids the virus to penetrate cells in the early stage of infection and NA is an enzyme with the ability to break glycoside bonds, which enables virion spread through the host cell membrane. Since NA contains a relatively preserved active site, it has been an important target in drug design. Oseltamivir is a common drug used for the treatment of influenza infections, for which cases of resistance have recently been reported, giving rise to health concerns. Flavonoids are natural polyphenolic compounds with potential blocking effects in the neuraminidase active site. Based on their antiviral effect, the flavonoids quercetin, catechin, naringenin, luteolin, hispidulin, vitexin, chrysin and kaempferol were selected in the present study and compared alongside oseltamivir on molecular docking, binding energy and active site structure, in order to provide insight on the potential of these compounds as targeted drugs for the control and treatment of influenza type A. The molecular characterization of flavonoids with binding affinity was performed using AutoDock Vina software. The results indicated that these compounds may effectively block the NA active site. Therefore, these natural compounds derived from fruits have the potential for development into drugs for controlling influenza, which may aid overcome the clinical challenge of the H1N1 strain epidemic.

Citrus Flavones: An Update on Sources, Biological Functions, and Health Promoting Properties

“…While the activity of ladanein had previously been confirmed against hepatitis C virus particles, the investigation reported on the impact of iron complexation and medium acidity on the antiviral effect. Moreover, a recent docking study show the potentiality of flavones to inhibit multiplication of viruses of different influenza serotypes [97]. The results demonstrated that substitution by fluorinated groups determined a significant improvement of the antiviral effect, whereas the combination with a strong iron chelator produced the loss of the antiviral activity.…”

Protective Effect of Flavonoids from Ohwia caudata against Influenza a Virus Infection

“…Previous reports shown that flavonoids such as kaempferol, quercetin, and naringenin have anti-influenza effect via inhibited NA activity [ 14 ]. However, compounds 1 and 3 isolated from O. caudate in this study had not previously been reported to have anti-influenza effects.…”

Plants Used in Traditional Medicine for Viral Respiratory Conditions

“…Las especies: Salvia sagitatta "salvia negra", Alcea rosea "malva", Cinchona officinalis "quina", Allium cepa "cebolla", Sambucus peruviana "sauco", Flaveria bidentis "matagusano", Juglans nigra "nogal americano", Tessaria integrifolia "pájaro bobo", Ocimum basilicum "albahaca", Crescentia cujete "huingo", Begonia fischeri "begonia", Cantua buxifolia "cantuta", según la bibliografía contienen quercitina y/o kaempferol, la presencia de estos compuestos indicaría que estas especies tienen el potencial de convertirse en remedios para controlar la gripe, ya que Sadati et al (2019), comparó el efecto antiviral de los flavonoides quercitina y kaempferol con un fármaco dirigido al control y tratamiento de la gripe tipo A, los resultados indicaron que ambos metabolitos tienen efecto de bloqueo de manera efectiva en el sitio activo de la enzima neuraminidasa (NA), está enzima libera al virus de las células infectadas.…”