四种铬衍生物作为新型HIV-1整合酶抑制剂的分子对接研究

Q3 Chemistry

Journal of the Turkish Chemical Society, Section A: Chemistry Pub Date : 2019-06-15 DOI:10.18596/JOTCSA.478772

N. Arslan

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引用次数: 3

摘要

利用Autodock Vina (Vina)将四种基于铬烯衍生物的配体对接到原型泡沫病毒的整合酶上，该病毒与HIV-1整合酶具有相当相似的结构相似性。衍生物的对接分数分别为-7.3 kcal/mol、-7.5 kcal/mol、-6.9 kcal/mol和-7.2 kcal/mol，与raltegravity的对接分数(-10.7 kcal/mol)相当。对接结果为四种铬衍生物的相互作用提供了详细的证据。这一结果可能会导致新的抗艾滋病候选药物的设计和开发

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Molecular Docking Study of Four Chromene Derivatives as Novel HIV-1 Integrase Inhibitors

Four ligands based on chromene derivatives have been docked into integrase of prototype foamy virus, which has a quite similar structural similarity with that of HIV-1 integrase using Autodock Vina (Vina). The docking scores for the derivatives are -7.3 kcal/mol, -7.5 kcal/mol, -6.9 kcal/mol, and -7.2 kcal/mol, respectively, which are comparable with that for Raltegravir (-10.7 kcal/mol). The docking results provide a detailed evidence for the interactions of four chromene derivatives. The results may lead to the design and development of new drug candidates against AIDS

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来源期刊

Journal of the Turkish Chemical Society, Section A: Chemistry Chemistry-Chemistry (all)

CiteScore

1.60

自引率

0.00%

发文量

审稿时长

5 weeks