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首页> 外文会议>International Conference on Environmental, Industrial and Applied Microbiology >Aggregation-based in silico study for better understanding of related membrane interfering analogous of Amphotericin B
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Aggregation-based in silico study for better understanding of related membrane interfering analogous of Amphotericin B

机译：基于硅研究的基于硅研究，以便更好地理解相关膜干扰两性霉素B.

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Amphotericin B (AmB) is a choice antibiotic against fungal infections. Since AmB has many side effects, it is desired to come up with new molecules with similar activity and less toxicity. In this work, attempt has been made to design a series of molecules by chem/bioinformatics. The structure of AmB was divided into two fragments and the best modified molecules were chosen, according to binding energy obtained through in silico dock experiments. A similarity search was performed on the molecules, and the available similar compounds resulted to a set of structurally matched compounds with 70% and above for similarity value. Several molecules from the library were selected and evaluated for in vitro antifungal assay. The result of the evaluations was finding compounds, which their antifungal effect had not been reported before or proposed new mechanism of action possibly involve in binding to membrane components such as ergosterol.
机译：两性霉素B（AMB）是针对真菌感染的选择。由于AMB有许多副作用，因此希望提出具有相似活性和毒性更少的新分子。在这项工作中，已经尝试通过Chem / Bioinformatics设计一系列分子。根据通过在硅码头实验中获得的结合能量，选择AMB的结构分为两个片段，并且选择最佳的修饰分子。在分子上进行相似性搜索，并且可用的类似化合物导致一组结构匹配的化合物，其具有70％及以上的相似性值。选择来自文库的几个分子，并评估体外抗真菌测定。评价的结果是发现化合物，其尚未报告其抗真菌效应或提出的新作用机制可能涉及与麦片组分如Ergosterol载体结合。

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