Raja Kalpana, Prabahar Archana, Selvakumar Suganya, Raja T K
Departments of Plant Molecular Biology and Biotechnology, Centre for Plant Molecular Biology, Tamil Nadu Agricultural University, Coimbatore-641 003, India.
Department of Biotechnology, PSG College of Technology, Coimbatore-641 004, India.
Indian J Pharm Sci. 2014 Jan;76(1):10-8.
The genome of the virus H1N1 2009 consists of eight segments but maximum number of mutations occurs at segments 1 and 4, coding for PB2 subunit of hemagglutinin. Comparatively less number of mutations occur at segment 6, coding for neuraminidase. Two antiviral drugs, oseltamivir and zanamivir are commonly prescribed for treating H1N1 infection. Alternate medical systems do compete equally; andrographolide in Siddha and gelsemine in Homeopathy. Recent studies confirm the efficacy of eugenol from Tulsi and vitamins C and E against H1N1. As the protein structures are unavailable, we modeled them using Modeller by identifying suitable templates, 1RUY and 3BEQ, for hemagglutinin and neuraminidase, respectively. Prior to docking simulations using AutoDock, the drug likeness properties of the ligands were screened using in silico techniques. Docking results showed interaction between the proteins individually into selected ligands, except for gelsemine and vitamin E no interactions were shown. The best docking simulation was reported by vitamin C interacting through six hydrogen bonds into proteins hemagglutinin and neuraminidase with binding energies -4.28 and -4.56 kcal/mol, respectively. Furthermore, vitamin C showed hydrophobic interactions with both proteins, two bonds with Arg119, Glu120 of HA, and one bond with Arg74 of NA. In silico docking studies thus recommend vitamin C to be more effective against H1N1.
2009年甲型H1N1流感病毒的基因组由八个片段组成，但1号和4号片段发生的突变最多，这两个片段编码血凝素的PB2亚基。相比之下，编码神经氨酸酶的6号片段发生的突变较少。两种抗病毒药物，即奥司他韦和扎那米韦，常用于治疗甲型H1N1流感感染。替代医学体系也同样具有竞争力；印度 Siddha 医学中的穿心莲内酯和顺势疗法中的钩吻碱。最近的研究证实了罗勒中的丁香酚以及维生素C和E对甲型H1N1流感的疗效。由于蛋白质结构不可用，我们通过分别为血凝素和神经氨酸酶识别合适的模板1RUY和3BEQ，使用Modeller对它们进行建模。在使用AutoDock进行对接模拟之前，使用计算机技术筛选配体的类药性质。对接结果显示蛋白质分别与选定的配体之间存在相互作用，除了钩吻碱和维生素E没有显示相互作用。据报道，维生素C通过六个氢键与血凝素和神经氨酸酶蛋白相互作用，结合能分别为-4.28和-4.56千卡/摩尔，是最佳对接模拟。此外，维生素C与两种蛋白质都表现出疏水相互作用，与血凝素的Arg119、Glu120形成两个键，与神经氨酸酶的Arg74形成一个键。因此，计算机对接研究表明维生素C对甲型H1N1流感更有效。
