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| Content Provider | Springer Nature Link |
|---|---|
| Author | Ghasemi, Jahan B. Shiri, Fereshteh |
| Copyright Year | 2011 |
| Abstract | 3D-QSAR and docking studies of 124 falcipain inhibitors, 2-pyrimidinecarbonitrile derivatives as antimalarial drugs have been carried out. Most descriptive components method was used for dividing the compounds into training (94 compounds) and test (30 compounds) sets. The CoMFA and CoMSIA give cross-validated r cv 2 and non-cross-validated r ncv 2 correlation coefficients as 0.616 and 0.446, and 0.918 and 0.801, respectively. The Open3DQSAR was used as free available software to process the molecular interaction fields (MIFs) generated by CoMFA and CoMSIA of SYBYL 7.3. The models generated by Open3DQSAR on CoMFA and CoMSIA MIFs give r cv 2 values of 0.810 and 0.586 and r ncv 2 of 0.921 and 0.823, respectively. The external validation indicated that Open3DQSAR models using CoMFA and CoMSIA MIFs possess good predictive power with r pred 2 values of 0.946 and 0.662, respectively. Molecular docking was employed to explore the binding mode between these compounds and the receptor, as well as help understanding the structure–activity relationship revealed by CoMFA and CoMSIA. |
| Starting Page | 2788 |
| Ending Page | 2806 |
| Page Count | 19 |
| File Format | |
| ISSN | 10542523 |
| Journal | Medicinal Chemistry Research |
| Volume Number | 21 |
| Issue Number | 10 |
| e-ISSN | 15548120 |
| Language | English |
| Publisher | Springer-Verlag |
| Publisher Date | 2011-10-22 |
| Publisher Place | New York |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Falcipain inhibitors MDC Open3DQSAR CoMFA CoMSIA Docking Cell Biology Biochemistry Pharmacology/Toxicology |
| Content Type | Text |
| Resource Type | Article |
| Subject | Organic Chemistry Pharmacology, Toxicology and Pharmaceutics |
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