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A method of active conformation search based on active and inactive analogues and its application to allylamine antimycotics

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Abstract

A new program ACSBAIA (Active Conformation Search Based on Active and Inactive Analogues) for determination of the active conformations was developed based on the rationales that specific functional groups of active analogues could reach and interact with the active site of target receptor by means of the change of conformations, but that of inactive analogues could not interact with the active site owing to conformational restriction. The program consisted of 4 sub-programs: conformation sampling system, active conformation constraint system, inactive conformation exclusion system, and activity prediction system. Pharmacophoric conformation of allylamine antimycotics was studied by this method. Activities of 2 analogues were predicted and tested. The results suggested that the method was scientific and practical. The application of this method was not restricted by the three-dimensional structural knowledge of target receptor. In the absence of structural information about the receptor, the method was particularly applicable.

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Authors and Affiliations

  1. School of Pharmacy, Second Military Medical University, 200433, Shanghai, China

    Wannian Zhang, Haitao Ji, Youjun Zhou, Jie Zhu, Ju Zhu & Jiaguo Lü

Authors
  1. Wannian Zhang
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  2. Haitao Ji
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  3. Youjun Zhou
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  4. Jie Zhu
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  5. Ju Zhu
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  6. Jiaguo Lü
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Additional information

Project supported by the National Natural Science Foundation of China (Grants Nos. 39770876 and 39470830), and Ninth Five-Year-Plan Key Research Project of PLA, China.

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Zhang, W., Ji, H., Zhou, Y. et al. A method of active conformation search based on active and inactive analogues and its application to allylamine antimycotics. Sci. China Ser. C.-Life Sci. 42, 538–547 (1999). https://doi.org/10.1007/BF02881778

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  • DOI: https://doi.org/10.1007/BF02881778

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