Academic Journal
Pharmacophore Modeling and Docking Studies on Some Nonpeptide-Based Caspase-3 Inhibitors
| العنوان: | Pharmacophore Modeling and Docking Studies on Some Nonpeptide-Based Caspase-3 Inhibitors |
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| المؤلفون: | Simant Sharma, Arijit Basu, R. K. Agrawal |
| المصدر: | BioMed Research International, Vol 2013 (2013) |
| بيانات النشر: | Hindawi Limited |
| سنة النشر: | 2013 |
| المجموعة: | Directory of Open Access Journals: DOAJ Articles |
| مصطلحات موضوعية: | Medicine |
| الوصف: | Neurodegenerative disorders are major consequences of excessive apoptosis caused by a proteolytic enzyme known as caspase-3. Therefore, caspase-3 inhibition has become a validated therapeutic approach for neurodegenerative disorders. We performed pharmacophore modeling on some synthetic derivatives of caspase-3 inhibitors (pyrrolo[3,4-c]quinoline-1,3-diones) using PHASE 3.0. This resulted in the common pharmacophore hypothesis AAHRR.6 which might be responsible for the biological activity: two aromatic rings (R) mainly in the quinoline nucleus, one hydrophobic (H) group (CH3), and two acceptor (A) groups (–C=O). After identifying a valid hypothesis, we also developed an atom-based 3D-QSAR model applying the PLS algorithm. The developed model was statistically robust (q2=0.53; pred_r2=0.80). Additionally, we have performed molecular docking studies, cross-validated our results, and gained a deeper insight into its molecular recognition process. Our developed model may serve as a query tool for future virtual screening and drug designing for this particular target. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| تدمد: | 2314-6133 2314-6141 |
| Relation: | http://dx.doi.org/10.1155/2013/306081; https://doaj.org/toc/2314-6133; https://doaj.org/toc/2314-6141; https://doaj.org/article/c05930ed155c4a55b6213a5775182202 |
| DOI: | 10.1155/2013/306081 |
| الاتاحة: | https://doi.org/10.1155/2013/306081 https://doaj.org/article/c05930ed155c4a55b6213a5775182202 |
| رقم الانضمام: | edsbas.85B4453A |
| قاعدة البيانات: | BASE |
Full Text Finder | تدمد: | 23146133 23146141 |
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| DOI: | 10.1155/2013/306081 |