【摘 要】
：
HIV-1 integrase (IN) is an important target in the development of drugs against the AIDS virus.The drug design based on the structure of IN was markedly hampered due to the lack of three-dimensional s
【机 构】
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Department of chemistry and life science, Leshan Normal University, Leshan, China
【出 处】
：
第五届全国生物信息学与系统生物学学术大会
论文部分内容阅读
HIV-1 integrase (IN) is an important target in the development of drugs against the AIDS virus.The drug design based on the structure of IN was markedly hampered due to the lack of three-dimensional structural information of HIV-1 IN with viral DNA.The prototype foamy virus (PFV) IN has a highly functional and structural homology with HIV-1 IN, and recently the X-ray crystal complex structure of PFV IN with viral DNA has been obtained.In this study, Both Gaussian network model and anisotropy elastic network model have been applied to investigate the motive modes of PFV DNA-free and DNA-bound IN.The results show that IN has only slight change of the motive mode after binding with viral DNA.The motion of enzyme is in favor of the association with viral DNA, and the binding ability with viral DNA is determined by its intrinsic structural topology.Molecular docking experiments were performed to gain the binding modes of a series of diketo acid (DKA) inhibitors with PFV IN, from which the dependability of PFV IN-DNA used in the drug screening of strand transfer (ST) inhibitors was confirmed.It is found that the functional group of keto-enol, bisdiketo acid, tetrazole and azido play a key role aiding the recognition of viral DNA, and finally increase the inhibition capability of the corresponding DKA inhibitor.Our study provides some theoretical information and help to design anti-AIDS drug based on the structure of IN .
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