a Department of Biotechnology , Indian Institute of Technology Madras, Bhupat and Jyoti Mehta School of Biosciences , Chennai 600036 , Tamil Nadu , India.
b School of Biotechnology , National Institute of Technology Calicut , Kozhikode 673601 , Kerala , India.
J Biomol Struct Dyn. 2019 Jan;37(1):104-115. doi: 10.1080/07391102.2017.1419146. Epub 2017 Dec 29.
Dengue, one of the mosquito-borne viral infections, is a major public health concern across the world. The global incidence of dengue insists the need for a potent antiviral medication for its treatment. Flavonoids are one of the well-known antiviral agents which are being studied with great interest on several viruses including dengue virus. In order to find the structural properties which favor antiviral activity in flavonoids in dengue polymerase, a quantitative structural activity relationship study is performed on a set of 33 flavonoids using multiple linear regression method. Our method showed that the descriptors such as hydrogen bond acceptors, branching index with respect to molecular size and electrotopology of carbon atom explain well the variance in the antiviral activity of flavonoids and the results are statistically significant. The differential interaction pattern observed in docking studies confirms the novelty of the model. The model is applied on a set of flavonoid derivatives, which predicted compounds, 5-hydroxy-3,3',4',6,7,8-hexamethylflavone, 4',5,6,7-tetramethylflavone, and 7″-methylamentoflavone as potent dengue polymerase inhibitors.
登革热是一种由蚊子传播的病毒感染病，是全球主要的公共卫生关注点之一。全球登革热的发病率迫切需要一种有效的抗病毒药物来进行治疗。类黄酮是一种众所周知的抗病毒药物，人们对其在包括登革热病毒在内的多种病毒中的作用非常感兴趣。为了在登革热聚合酶中找到有利于类黄酮抗病毒活性的结构特性，我们使用多元线性回归方法对 33 种类黄酮进行了定量构效关系研究。我们的方法表明，描述符如氢键受体、相对于分子大小的分支指数和碳原子的电化学拓扑学，可以很好地解释类黄酮抗病毒活性的变化，结果具有统计学意义。对接研究中观察到的差异相互作用模式证实了该模型的新颖性。该模型应用于一组类黄酮衍生物上，预测化合物 5-羟基-3,3',4',6,7,8-六甲基黄酮、4',5,6,7-四甲基黄酮和 7″-甲基amentoflavone 具有很强的抑制登革热聚合酶的作用。
