title: New tacrine analogs as acetylcholinesterase inhibitors - theoretical study with chemometric analysis.
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.
authors: Department of Pharmaceutical Chemistry and Drug Analyses, Medical University, Muszyńskiego 1, 90-151 Lodz, Poland. pawel.szymanski@umed.lodz.pl
authors: Paweł
authors: P
authors: Szymański
authors: Robert
authors: R
authors: Skibiński
authors: Tadeusz
authors: T
authors: Inglot
authors: Marek
authors: M
authors: Bajda
authors: Jakub
authors: J
authors: Jończyk
authors: Barbara
authors: B
authors: Malawska
authors: Elżbieta
authors: E
authors: Mikiciuk-Olasik
mesh_terms: D000110:Acetylcholinesterase / Q000737:chemistry / Q000378:metabolism; D020134:Catalytic Domain; D002800:Cholinesterase Inhibitors / Q000737:chemistry* / Q000494:pharmacology / Q000633:toxicity; D003198:Computer Simulation; D006801:Humans; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D008958:Models, Molecular; D015394:Molecular Structure; D011485:Protein Binding; D017550:Spectroscopy, Fourier Transform Infrared; D013619:Tacrine / Q000031:analogs & derivatives / Q000737:chemistry* / Q000494:pharmacology / Q000633:toxicity
chemical_list: D002800:Cholinesterase Inhibitors; D013619:Tacrine; D000110:Acetylcholinesterase