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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Fatima, Sabiha Jatavath, Mohan Babu Bathini, Raju Sivan, Sree Kanth Manga, Vijjulatha |
| Description | Country affiliation: India Author Affiliation: Fatima S ( Department of Chemistry, University College of Science, Osmania University , Hyderabad, Andhra Pradesh , India.) |
| Abstract | Poly(ADP-ribose) polymerase-1 (PARP-1) functions as a DNA damage sensor and signaling molecule. It plays a vital role in the repair of DNA strand breaks induced by radiation and chemotherapeutic drugs; inhibitors of this enzyme have the potential to improve cancer chemotherapy or radiotherapy. Three-dimensional quantitative structure activity relationship (3D QSAR) models were developed using comparative molecular field analysis, comparative molecular similarity indices analysis and docking studies. A set of 88 molecules were docked into the active site of six X-ray crystal structures of poly(ADP-ribose)polymerase-1 (PARP-1), by a procedure called multiple receptor conformation docking (MRCD), in order to improve the 3D QSAR models through the analysis of binding conformations. The docked poses were clustered to obtain the best receptor binding conformation. These dock poses from clustering were used for 3D QSAR analysis. Based on MRCD and QSAR information, some key features have been identified that explain the observed variance in the activity. Two receptor-based QSAR models were generated; these models showed good internal and external statistical reliability that is evident from the [Formula: see text], [Formula: see text] and [Formula: see text]. The identified key features enabled us to design new PARP-1 inhibitors. |
| File Format | HTM / HTML |
| ISSN | 10799893 |
| Issue Number | 5 |
| Volume Number | 34 |
| e-ISSN | 15324281 |
| Journal | Journal of Receptors and Signal Transduction |
| Language | English |
| Publisher | Taylor & Francis |
| Publisher Date | 2014-10-01 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Discipline Cell Biology Discipline Physiology Discipline Biochemistry Models, Chemical Molecular Docking Simulation Poly(adp-ribose) Polymerase Inhibitors Poly(adp-ribose) Polymerases Ultrastructure Binding Sites Computer Simulation Drug Design Protein Binding Protein Conformation Protein Interaction Mapping Journal Article Research Support, Non-u.s. Gov't |
| Content Type | Text |
| Resource Type | Article |
| Subject | Cell Biology Biochemistry Molecular Biology |
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