Sadati Seyed Mahdi, Gheibi Nematollah, Ranjbar Saeed, Hashemzadeh Mohammad Sadegh
Applied Virology Research Center, Baqiyatallah University of Medical Sciences, Tehran 14359-16471, Iran.
Cellular and Molecular Research Center, Qazvin University of Medical Sciences, Qazvin 34156-13911, Iran.
Biomed Rep. 2019 Jan;10(1):33-38. doi: 10.3892/br.2018.1173. Epub 2018 Nov 23.
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.
甲型流感被视为一个严重的公共卫生问题。用于控制这种病毒的药物作用机制取决于两种具有抗原特性的表面糖蛋白，即血凝素（HA）和神经氨酸酶（NA）。HA有助于病毒在感染早期侵入细胞，而NA是一种具有破坏糖苷键能力的酶，它能使病毒粒子通过宿主细胞膜传播。由于NA含有相对保守的活性位点，它一直是药物设计中的一个重要靶点。奥司他韦是一种常用的治疗流感感染的药物，最近有报道称出现了耐药病例，引发了人们对健康的担忧。黄酮类化合物是天然的多酚类化合物，对神经氨酸酶活性位点具有潜在的阻断作用。基于它们的抗病毒作用，本研究选择了槲皮素、儿茶素、柚皮素、木犀草素、异荭草素、牡荆素、白杨素和山奈酚等黄酮类化合物，并与奥司他韦在分子对接、结合能和活性位点结构方面进行比较，以便深入了解这些化合物作为控制和治疗甲型流感的靶向药物的潜力。使用AutoDock Vina软件对具有结合亲和力的黄酮类化合物进行分子表征。结果表明，这些化合物可能有效地阻断NA活性位点。因此，这些源自水果的天然化合物具有开发成控制流感药物的潜力，这可能有助于克服H1N1毒株流行带来的临床挑战。
