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New Tacrine Analogs as Acetylcholinesterase Inhibitors — Theoretical Study with Chemometric Analysis
Department of Pharmaceutical Chemistry and Drug Analyses, Medical University, Muszyńskiego 1, 90-151 Lodz, Poland
Department of Medicinal Chemistry, Pharmaceutical Faculty, Medical University of Lublin, Jaczewskiego 4, 20-090 Lublin, Poland
Department of Physicochemical Drug Analysis, Chair of Pharmaceutical Chemistry, Faculty of Pharmacy, Jagiellonian University Medical College, 30-688 Krakow, Medyczna 9, Poland
* Author to whom correspondence should be addressed.
Received: 11 January 2013; in revised form: 25 February 2013 / Accepted: 26 February 2013 / Published: 4 March 2013
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.
Keywords: acetylcholinesterase inhibitors; chemometric analysis; docking; prediction of BBB penetration; Ames test simulation
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Szymański, P.; Skibiński, R.; Inglot, T.; Bajda, M.; Jończyk, J.; Malawska, B.; Mikiciuk-Olasik, E. New Tacrine Analogs as Acetylcholinesterase Inhibitors — Theoretical Study with Chemometric Analysis. Molecules 2013, 18, 2878-2894.
Szymański P, Skibiński R, Inglot T, Bajda M, Jończyk J, Malawska B, Mikiciuk-Olasik E. New Tacrine Analogs as Acetylcholinesterase Inhibitors — Theoretical Study with Chemometric Analysis. Molecules. 2013; 18(3):2878-2894.
Szymański, Paweł; Skibiński, Robert; Inglot, Tadeusz; Bajda, Marek; Jończyk, Jakub; Malawska, Barbara; Mikiciuk-Olasik, Elżbieta. 2013. "New Tacrine Analogs as Acetylcholinesterase Inhibitors — Theoretical Study with Chemometric Analysis." Molecules 18, no. 3: 2878-2894.