摘要
甲型H1N1病毒在全世界范围内爆发,引起人们广泛关注,而目前疫苗和新的药物正处于研发阶段,与此同时该病毒神经氨酸酶蛋白序列不断被报道。达菲作为治疗H1N1病毒的药物被患者广泛使用。通过同源性建模的方法比较神经氨酸酶的变异情况,从而预测达菲药物对变异前后的作用效果评价。通过AUTODOCK计算结合能,发现达菲药物与神经氨酸酶的结合能维持在2.4～4.2 kJ/mol范围内,动力学常数最高值达到18.2 mM。证明达菲药物对抑制病毒进入寄主细胞有明显效果。
Virus H1N1 has broken out in world wide.It has been concerned by people because of its danger,but we could not produce vacancies and new drug for curing H1N1 in time.Tamiflu is designated as special medicines for curing H1N1 patients.Amino acid sequence of neuraminidase is continuing to report in Protein Data.It is more convenient for us to study the new Mutants versus to Tamiflu pharmacy.Author compared the Mutants to previous through homology modeling method so that we could predict the different impaction on mutants to Tamiflu.Free binding energy（FBE） is calculated by AUTODOCK.Results show that FBE is keeping in 2.4 to 4.2 kJ/mol.Constant of kinetics will reach peak of 18.2 mM.All of data from our prediction demonstrate that Tamiflu is obvious to restrain the virus of H1N1 to host cell.
出处
《生物信息学》
2010年第4期371-377,共7页
Chinese Journal of Bioinformatics
