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Electrostatic similarities between protein and small molecule ligands facilitate the design of protein-protein interaction inhibitors.

التفاصيل البيبلوغرافية
العنوان: Electrostatic similarities between protein and small molecule ligands facilitate the design of protein-protein interaction inhibitors.
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
الوصف
تدمد:19326203
DOI:10.1371/journal.pone.0075762