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| Content Provider | MDPI |
|---|---|
| Author | Szymański, Paweł Skibiński, Robert Inglot, Tadeusz Bajda, Marek Jończyk, Jakub Malawska, Barbara Mikiciuk-Olasik, Elżbieta |
| Abstract | Computer simulations constitute the basis of the design and discovery of new drugs. This approach is not only significant with regards to finding new structures, but also for selecting the molecules with the highest probability of being useful in the diagnostic process and treatment of numerous diseases. In our work, we used computational software to analyze 32 new acetylcholinesterase (AChE) inhibitors and formulate ADMET predictions. To understand the influence of the structure of our derivatives on binding mode, we docked all structures to the active site of AChE and assigned some pharmacophoric features. Finally, we undertook a chemometric analysis of all the compounds on the basis of FT-IR, which gave us the possibility of performing a fast categorization of the analyzed compounds and design compounds with similar structures. |
| File Size | 471040 |
| Ending Page | 2894 |
| Page Count | 17 |
| Starting Page | 2878 |
| File Format | |
| e-ISSN | 14203049 |
| DOI | 10.3390/molecules18032878 |
| Journal | Molecules |
| Issue Number | 3 |
| Volume Number | 18 |
| Language | English |
| Publisher Date | 2013-03-04 |
| Access Restriction | Open |
| Subject Keyword | acetylcholinesterase inhibitors chemometric analysis docking prediction of BBB penetration Ames test simulation |
| Content Type | Text |
| Resource Type | Article |
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