دورية أكاديمية
Electrostatic similarities between protein and small molecule ligands facilitate the design of protein-protein interaction inhibitors.
العنوان: | Electrostatic similarities between protein and small molecule ligands facilitate the design of protein-protein interaction inhibitors. |
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المؤلفون: | Arnout Voet, Francois Berenger, Kam Y J Zhang |
المصدر: | PLoS ONE, Vol 8, Iss 10, p e75762 (2013) |
بيانات النشر: | Public Library of Science (PLoS), 2013. |
سنة النشر: | 2013 |
المجموعة: | LCC:Medicine LCC:Science |
مصطلحات موضوعية: | Medicine, Science |
الوصف: | One of the underlying principles in drug discovery is that a biologically active compound is complimentary in shape and molecular recognition features to its receptor. This principle infers that molecules binding to the same receptor may share some common features. Here, we have investigated whether the electrostatic similarity can be used for the discovery of small molecule protein-protein interaction inhibitors (SMPPIIs). We have developed a method that can be used to evaluate the similarity of electrostatic potentials between small molecules and known protein ligands. This method was implemented in a software called EleKit. Analyses of all available (at the time of research) SMPPII structures indicate that SMPPIIs bear some similarities of electrostatic potential with the ligand proteins of the same receptor. This is especially true for the more polar SMPPIIs. Retrospective analysis of several successful SMPPIIs has shown the applicability of EleKit in the design of new SMPPIIs. |
نوع الوثيقة: | article |
وصف الملف: | electronic resource |
اللغة: | English |
تدمد: | 1932-6203 |
Relation: | https://www.ncbi.nlm.nih.gov/pmc/articles/pmid/24130741/?tool=EBI; https://doaj.org/toc/1932-6203 |
DOI: | 10.1371/journal.pone.0075762 |
URL الوصول: | https://doaj.org/article/ec45505f8aa64ca6afd98e438ef509d8 |
رقم الأكسشن: | edsdoj.45505f8aa64ca6afd98e438ef509d8 |
قاعدة البيانات: | Directory of Open Access Journals |
تدمد: | 19326203 |
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DOI: | 10.1371/journal.pone.0075762 |