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Biological Profiling of Anti‐HIV Agents and Insight into CCR5 Antagonist Binding Using in silico Techniques |
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| Authors: | Antonio Carrieri Prof Violeta?I Pérez‐Nueno Dr Alessandra Fano Dr Carlo Pistone Dr David?W Ritchie Dr Jordi Teixidó Prof |
| Affiliation: | 1. Dipartimento Farmaco‐Chimico, Università degli Studi di Bari, Via Orabona 4, 70125 Bari (Italy), Fax: (+39)?080‐5442724;2. Grup d'Enginyeria Molecular, Institut Químic de Sarrià (IQS), Universitat Ramon Llull, Barcelona (Spain);3. INRIA Laboratoire Lorrain de Recherche en Informatique et ses Applications (LORIA), UMR 7503, BP 239, 54506 Vandoeuvre‐les‐Nancy (France) |
| Abstract: | Molecular requirements and determinants for efficient binding to CCR5 were interpreted by computational techniques based on comparative receptor structure modeling, advanced 3D‐QSAR, docking, and shape‐based virtual screening of commercially available entry blockers. Results of this study may be valuable for predicting new HIV entry‐blocking leads.  |
| Keywords: | 3D‐QSAR CCR5 antagonists docking HIV‐1 infection virtual screening |